(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one

C20H30O4 — CID 10759166

IUPAC(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one
SMILESCC1(C)C2CCC34C=CC(C(=O)C3[C@]2(C)CC[C@H]1O)[C@](O)(CO)C4
InChIInChI=1S/C20H30O4/c1-17(2)13-5-9-19-8-4-12(20(24,10-19)11-21)15(23)16(19)18(13,3)7-6-14(17)22/h4,8,12-14,16,21-22,24H,5-7,9-11H2,1-3H3/t12?,13?,14-,16?,18-,19?,20-/m1/s1
InChIKeyOVFTZWDNXFNROM-LIRRZOLJSA-N
MW334.46 g/mol
LogP2.07
Rot. Bonds1

About (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one

(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one (PubChem CID 10759166) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one.

Molecular Properties

Compound Name(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one
PubChem CID10759166
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one
SMILESCC1(C)C2CCC34C=CC(C(=O)C3[C@]2(C)CC[C@H]1O)[C@](O)(CO)C4
InChIInChI=1S/C20H30O4/c1-17(2)13-5-9-19-8-4-12(20(24,10-19)11-21)15(23)16(19)18(13,3)7-6-14(17)22/h4,8,12-14,16,21-22,24H,5-7,9-11H2,1-3H3/t12?,13?,14-,16?,18-,19?,20-/m1/s1
InChIKeyOVFTZWDNXFNROM-LIRRZOLJSA-N
XLogP2.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 101289534
(1R,4S,6S,9R,10R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 1275594
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(1S,4S,6R,9S,10S,13R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 38352759
(3S,5R,8R,9R,10S,14R)-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,13-octahydrocyclopenta[a]phenanthrene-15,16,17-trione
CID 170924427
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
(2S,4aR,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162903250
(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
CID 162902476
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397

Frequently Asked Questions

What is the IUPAC name of (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one?
The IUPAC name of (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one (CID 10759166) is (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one.
What is the SMILES notation for (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one?
The canonical SMILES for (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one is CC1(C)C2CCC34C=CC(C(=O)C3[C@]2(C)CC[C@H]1O)[C@](O)(CO)C4.
What is the InChIKey of (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one?
The InChIKey is OVFTZWDNXFNROM-LIRRZOLJSA-N. The full InChI is InChI=1S/C20H30O4/c1-17(2)13-5-9-19-8-4-12(20(24,10-19)11-21)15(23)16(19)18(13,3)7-6-14(17)22/h4,8,12-14,16,21-22,24H,5-7,9-11H2,1-3H3/t12?,13?,14-,16?,18-,19?,20-/m1/s1.
What are the key properties of (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one?
(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one has a molecular weight of 334.46 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one is sourced from PubChem (CID 10759166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).