(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol

C20H34O3 — CID 118421466

IUPAC(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(CO)C2CC=C(CO)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,15-17,21-23H,4,6-13H2,1-3H3/t15?,16?,17-,19+,20+/m1/s1
InChIKeyLKDVEIUXSMEFLS-DYUYXXGYSA-N
MW322.49 g/mol
LogP3.28
Rot. Bonds2

About (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol

(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol (PubChem CID 118421466) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol.

Molecular Properties

Compound Name(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
PubChem CID118421466
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(CO)C2CC=C(CO)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,15-17,21-23H,4,6-13H2,1-3H3/t15?,16?,17-,19+,20+/m1/s1
InChIKeyLKDVEIUXSMEFLS-DYUYXXGYSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol with MolForge

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Related Compounds

6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 90467095
4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol
CID 144751921
3,7-dihydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde
CID 90467810
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
CID 162878447
(4aR,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 71767129
(4aR,6aR,7S,11aR,11bR)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162878858
(6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 5317451
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
(4aS,6aS,7S,11aR,11bS)-7-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162911338
[(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 162941122
[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 44568536
(4,4,11b-trimethyl-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalen-9-yl)methanamine
CID 90467256

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The IUPAC name of (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol (CID 118421466) is (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol.
What is the SMILES notation for (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The canonical SMILES for (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol is CC1(C)CCC[C@@]2(C)C1CC[C@]1(CO)C2CC=C(CO)C[C@H]1O.
What is the InChIKey of (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
The InChIKey is LKDVEIUXSMEFLS-DYUYXXGYSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,15-17,21-23H,4,6-13H2,1-3H3/t15?,16?,17-,19+,20+/m1/s1.
What are the key properties of (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol?
(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol has a molecular weight of 322.49 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol is sourced from PubChem (CID 118421466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).