11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid

C20H32O4 — CID 163028251

IUPAC11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
SMILESCC(C)C1CCC23OC2(CCC2C(C)(C(=O)O)CCCC23C)C1O
InChIInChI=1S/C20H32O4/c1-12(2)13-6-11-20-18(4)9-5-8-17(3,16(22)23)14(18)7-10-19(20,24-20)15(13)21/h12-15,21H,5-11H2,1-4H3,(H,22,23)
InChIKeySXXAEEQCXHQXSQ-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.61
Rot. Bonds2

About 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid

11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid (PubChem CID 163028251) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
PubChem CID163028251
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
SMILESCC(C)C1CCC23OC2(CCC2C(C)(C(=O)O)CCCC23C)C1O
InChIInChI=1S/C20H32O4/c1-12(2)13-6-11-20-18(4)9-5-8-17(3,16(22)23)14(18)7-10-19(20,24-20)15(13)21/h12-15,21H,5-11H2,1-4H3,(H,22,23)
InChIKeySXXAEEQCXHQXSQ-UHFFFAOYSA-N
XLogP3.61
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 78385497
(1R,2S,6R,7S,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
CID 162916921
(1R,2S,6S,7S,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
CID 162916920
1,4a-dimethyl-5,6-di(propan-2-yl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 90068341
(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
CID 25077176
10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75986211
6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
CID 78297548
(1S,4aS,7S,8S,10aR)-7,8-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71525072
(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
CID 124900154
(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 101351136
10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 14610580
1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 16040

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
The IUPAC name of 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid (CID 163028251) is 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid.
What is the SMILES notation for 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
The canonical SMILES for 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid is CC(C)C1CCC23OC2(CCC2C(C)(C(=O)O)CCCC23C)C1O.
What is the InChIKey of 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
The InChIKey is SXXAEEQCXHQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)13-6-11-20-18(4)9-5-8-17(3,16(22)23)14(18)7-10-19(20,24-20)15(13)21/h12-15,21H,5-11H2,1-4H3,(H,22,23).
What are the key properties of 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid is sourced from PubChem (CID 163028251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).