[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate

C25H32O6 — CID 101244896

IUPAC[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
SMILESC[C@]12CCC(OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@]34C=CC(=O)O[C@@H]3O4)C[C@H]3O[C@]132
InChIInChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15?,16+,17-,18+,19-,21-,22+,23-,24+,25-/m1/s1
InChIKeyCMYYMVGNLZUIOQ-NUTWVMCCSA-N
MW428.53 g/mol
LogP3.53
Rot. Bonds3

About [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate

[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate (PubChem CID 101244896) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate.

Molecular Properties

Compound Name[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
PubChem CID101244896
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
SMILESC[C@]12CCC(OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@]34C=CC(=O)O[C@@H]3O4)C[C@H]3O[C@]132
InChIInChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15?,16+,17-,18+,19-,21-,22+,23-,24+,25-/m1/s1
InChIKeyCMYYMVGNLZUIOQ-NUTWVMCCSA-N
XLogP3.53
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate with MolForge

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Related Compounds

[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-[(1R,6R)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
CID 154731852
6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
CID 642937
(1S,6S)-6-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
CID 44559622
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 126496652
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
[(1R,2R,4S,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 2-methylprop-2-enoate
CID 99573977
[(8R,9S,10S,13S,14S)-17-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 22295342
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
4-[[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid
CID 162962368
[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 4-methylpiperazine-1-carboxylate
CID 88850181
[(3S,5R,8R,9R,10R,13S,14R,17R)-17-formamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 906546

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate?
The IUPAC name of [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate (CID 101244896) is [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate.
What is the SMILES notation for [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate?
The canonical SMILES for [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate is C[C@]12CCC(OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@]34C=CC(=O)O[C@@H]3O4)C[C@H]3O[C@]132.
What is the InChIKey of [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate?
The InChIKey is CMYYMVGNLZUIOQ-NUTWVMCCSA-N. The full InChI is InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15?,16+,17-,18+,19-,21-,22+,23-,24+,25-/m1/s1.
What are the key properties of [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate?
[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate has a molecular weight of 428.53 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate is sourced from PubChem (CID 101244896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).