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

C27H34O7 — CID 162865781

IUPACmethyl 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
SMILESC=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@]12C
InChIInChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18+,20+,23-,25-,26+,27+/m0/s1
InChIKeyYNMYHRYTRCKSMI-HRMVHHJUSA-N
MW470.56 g/mol
LogP4.56
Rot. Bonds3

About 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

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 (PubChem CID 162865781) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162865781
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Namemethyl 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
SMILESC=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@]12C
InChIInChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18+,20+,23-,25-,26+,27+/m0/s1
InChIKeyYNMYHRYTRCKSMI-HRMVHHJUSA-N
XLogP4.56
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(1S,3S,8R,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]-2-hydroxyacetate
CID 59707372
methyl 2-[(1S,8R,12S)-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]-2-hydroxyacetate
CID 146158197
methyl 2-acetyloxy-2-[(1R,8S,12S)-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 16757933
methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162999881
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,3S,5R,7S,8R,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102382759
methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-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 16742797
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-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 102079722
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
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
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@]12C.
What is the InChIKey of 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?
The InChIKey is YNMYHRYTRCKSMI-HRMVHHJUSA-N. The full InChI is InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18+,20+,23-,25-,26+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162865781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).