6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde

C28H40O6 — CID 143626558

IUPAC6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde
SMILESC=O.CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12CO
InChIInChI=1S/C27H38O5.CH2O/c1-25-11-10-18(29)12-17(25)8-9-19-20-13-22-27(15-28,26(20,2)14-21(30)23(19)25)32-24(31-22)16-6-4-3-5-7-16;1-2/h10-12,16,19-24,28,30H,3-9,13-15H2,1-2H3;1H2
InChIKeyIBYXDHANDOECJP-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.74
Rot. Bonds2

About 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde

6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde (PubChem CID 143626558) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde.

Molecular Properties

Compound Name6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde
PubChem CID143626558
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde
SMILESC=O.CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12CO
InChIInChI=1S/C27H38O5.CH2O/c1-25-11-10-18(29)12-17(25)8-9-19-20-13-22-27(15-28,26(20,2)14-21(30)23(19)25)32-24(31-22)16-6-4-3-5-7-16;1-2/h10-12,16,19-24,28,30H,3-9,13-15H2,1-2H3;1H2
InChIKeyIBYXDHANDOECJP-UHFFFAOYSA-N
XLogP3.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde with MolForge

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Related Compounds

(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59856261
4-[(1S,2S,4S,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-4-oxobutanoic acid
CID 91346797
[2-[(1S,2R,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 139595980
[2-[(1S,2S,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 99567576
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
[2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate
CID 91432169
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-(2-pyridin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445543
(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 73291711
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-cyclohexylethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11431980
[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate
CID 70942723
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde?
The IUPAC name of 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde (CID 143626558) is 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde.
What is the SMILES notation for 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde?
The canonical SMILES for 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde is C=O.CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12CO.
What is the InChIKey of 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde?
The InChIKey is IBYXDHANDOECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5.CH2O/c1-25-11-10-18(29)12-17(25)8-9-19-20-13-22-27(15-28,26(20,2)14-21(30)23(19)25)32-24(31-22)16-6-4-3-5-7-16;1-2/h10-12,16,19-24,28,30H,3-9,13-15H2,1-2H3;1H2.
What are the key properties of 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde?
6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde has a molecular weight of 472.62 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-11-hydroxy-8-(hydroxymethyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;formaldehyde is sourced from PubChem (CID 143626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).