methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate

C27H34O7 — CID 162962245

IUPACmethyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate
SMILESC=C1[C@@H]([C@@]2(C)C=C[C@@H](O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132
InChIInChI=1S/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-19,21-22,28H,1,7,11,13H2,2-6H3/t17-,18-,19+,21-,22+,25+,26-,27+/m0/s1
InChIKeyPASLSFVWUCNZSZ-HTOVRDFTSA-N
MW470.56 g/mol
LogP4.13
Rot. Bonds4

About methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate

methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate (PubChem CID 162962245) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate
PubChem CID162962245
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Namemethyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate
SMILESC=C1[C@@H]([C@@]2(C)C=C[C@@H](O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132
InChIInChI=1S/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-19,21-22,28H,1,7,11,13H2,2-6H3/t17-,18-,19+,21-,22+,25+,26-,27+/m0/s1
InChIKeyPASLSFVWUCNZSZ-HTOVRDFTSA-N
XLogP4.13
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 163002256
2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid
CID 71436697
methyl 2-[2-(4-acetyl-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 162903640
methyl 2-[(1R,3R,7S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162865781
methyl 2-[(1S,3S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 59707374
methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
CID 163099337
methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 163069216
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 163035994
methyl 2-[(1S,2S,5S,6S,13R,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162913835
methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23258999
methyl 2-[(1R,5R,6R,14S,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 25055005
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 101473541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate (CID 162962245) is methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate is C=C1[C@@H]([C@@]2(C)C=C[C@@H](O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132.
What is the InChIKey of methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate?
The InChIKey is PASLSFVWUCNZSZ-HTOVRDFTSA-N. The full InChI is InChI=1S/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-19,21-22,28H,1,7,11,13H2,2-6H3/t17-,18-,19+,21-,22+,25+,26-,27+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate?
methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate has a molecular weight of 470.56 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 162962245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).