3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol

C20H32O — CID 142985288

IUPAC3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
SMILESC=C1CCC2C(C(O)CC3(C)C(C)CCC23)C1(C)/C=C\C
InChIInChI=1S/C20H32O/c1-6-11-19(4)13(2)7-9-15-16-10-8-14(3)20(16,5)12-17(21)18(15)19/h6,11,14-18,21H,2,7-10,12H2,1,3-5H3/b11-6-
InChIKeyLAAHJAQIRKZFRF-WDZFZDKYSA-N
MW288.48 g/mol
LogP4.97
Rot. Bonds1

About 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol

3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol (PubChem CID 142985288) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol.

Molecular Properties

Compound Name3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
PubChem CID142985288
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
SMILESC=C1CCC2C(C(O)CC3(C)C(C)CCC23)C1(C)/C=C\C
InChIInChI=1S/C20H32O/c1-6-11-19(4)13(2)7-9-15-16-10-8-14(3)20(16,5)12-17(21)18(15)19/h6,11,14-18,21H,2,7-10,12H2,1,3-5H3/b11-6-
InChIKeyLAAHJAQIRKZFRF-WDZFZDKYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol
CID 142985287
(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine
CID 143830263
(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142854517
(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 142985555
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
(10R,13R)-10-hydroxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58916156
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
CID 142968243
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
CID 142963680
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(2Z)-2-[6-ethyl-8-hydroxy-1,6-dimethyl-1-[(Z)-prop-1-enyl]-5-propyl-4,4a,5,7,8,8a-hexahydro-3H-naphthalen-2-ylidene]acetaldehyde
CID 143830084

Frequently Asked Questions

What is the IUPAC name of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol?
The IUPAC name of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol (CID 142985288) is 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol.
What is the SMILES notation for 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol?
The canonical SMILES for 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol is C=C1CCC2C(C(O)CC3(C)C(C)CCC23)C1(C)/C=C\C.
What is the InChIKey of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol?
The InChIKey is LAAHJAQIRKZFRF-WDZFZDKYSA-N. The full InChI is InChI=1S/C20H32O/c1-6-11-19(4)13(2)7-9-15-16-10-8-14(3)20(16,5)12-17(21)18(15)19/h6,11,14-18,21H,2,7-10,12H2,1,3-5H3/b11-6-.
What are the key properties of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol?
3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol has a molecular weight of 288.48 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol is sourced from PubChem (CID 142985288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).