methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate

C27H32O8 — CID 163016039

IUPACmethyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate
SMILESCOC(=O)C=C[C@@]1(C)C(=C(C)C)C(=O)[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321
InChIInChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/t16-,20-,21+,22-,24-,25+,26+,27-/m1/s1
InChIKeyRIVWJURWTHLRFT-BNZWWBRBSA-N
MW484.55 g/mol
LogP3.45
Rot. Bonds3

About methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate

methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate (PubChem CID 163016039) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate
PubChem CID163016039
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Namemethyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate
SMILESCOC(=O)C=C[C@@]1(C)C(=C(C)C)C(=O)[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321
InChIInChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/t16-,20-,21+,22-,24-,25+,26+,27-/m1/s1
InChIKeyRIVWJURWTHLRFT-BNZWWBRBSA-N
XLogP3.45
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[(1R,2R,4S,7S,8S,12R,13R,17S)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate
CID 162917430
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,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]nonadecan-19-yl] acetate
CID 163051497
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-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]nonadecan-19-yl] acetate
CID 6708634
methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
CID 163088182
(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione
CID 162990018
(2S,7R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162926277
[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-18-yl] acetate
CID 163189795
[(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
(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 58488738
(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate?
The IUPAC name of methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate (CID 163016039) is methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate is COC(=O)C=C[C@@]1(C)C(=C(C)C)C(=O)[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321.
What is the InChIKey of methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate?
The InChIKey is RIVWJURWTHLRFT-BNZWWBRBSA-N. The full InChI is InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/t16-,20-,21+,22-,24-,25+,26+,27-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate?
methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate has a molecular weight of 484.55 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate is sourced from PubChem (CID 163016039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).