2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

C27H36O6 — CID 15977287

IUPAC2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(C[C@H]2[C@]3(C)CC[C@@H]4[C@]5(CCC[C@@]4(C)C(=O)OC5)[C@H]3CC[C@]2(C)O)C1=O
InChIInChI=1S/C27H36O6/c1-24-10-6-20-25(2)8-5-9-27(20,15-33-23(25)30)19(24)7-11-26(3,31)21(24)13-16-12-17(28)14-18(32-4)22(16)29/h12,14,19-21,31H,5-11,13,15H2,1-4H3/t19-,20-,21-,24+,25+,26-,27-/m0/s1
InChIKeyAMOGVPDDGBDGJG-WWTHVECHSA-N
MW456.58 g/mol
LogP3.91
Rot. Bonds3

About 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 15977287) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID15977287
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(C[C@H]2[C@]3(C)CC[C@@H]4[C@]5(CCC[C@@]4(C)C(=O)OC5)[C@H]3CC[C@]2(C)O)C1=O
InChIInChI=1S/C27H36O6/c1-24-10-6-20-25(2)8-5-9-27(20,15-33-23(25)30)19(24)7-11-26(3,31)21(24)13-16-12-17(28)14-18(32-4)22(16)29/h12,14,19-21,31H,5-11,13,15H2,1-4H3/t19-,20-,21-,24+,25+,26-,27-/m0/s1
InChIKeyAMOGVPDDGBDGJG-WWTHVECHSA-N
XLogP3.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

(1S,5S,7R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
CID 24882708
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
(1R,6R,8S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 146157066
(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
CID 134959023
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708
(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
CID 177487717
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 163106572
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 11012158
(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl methanesulfonate
CID 76744348

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 15977287) is 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(C[C@H]2[C@]3(C)CC[C@@H]4[C@]5(CCC[C@@]4(C)C(=O)OC5)[C@H]3CC[C@]2(C)O)C1=O.
What is the InChIKey of 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is AMOGVPDDGBDGJG-WWTHVECHSA-N. The full InChI is InChI=1S/C27H36O6/c1-24-10-6-20-25(2)8-5-9-27(20,15-33-23(25)30)19(24)7-11-26(3,31)21(24)13-16-12-17(28)14-18(32-4)22(16)29/h12,14,19-21,31H,5-11,13,15H2,1-4H3/t19-,20-,21-,24+,25+,26-,27-/m0/s1.
What are the key properties of 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 456.58 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15977287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).