(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol

C13H22O — CID 130977926

IUPAC(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
SMILESC=C1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1O
InChIInChI=1S/C13H22O/c1-9-8-10-12(2,3)6-5-7-13(10,4)11(9)14/h10-11,14H,1,5-8H2,2-4H3/t10-,11+,13+/m1/s1
InChIKeyMANGAGFYNQINPX-MDZLAQPJSA-N
MW194.32 g/mol
LogP3.14
Rot. Bonds

About (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol

(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol (PubChem CID 130977926) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
PubChem CID130977926
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
SMILESC=C1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1O
InChIInChI=1S/C13H22O/c1-9-8-10-12(2,3)6-5-7-13(10,4)11(9)14/h10-11,14H,1,5-8H2,2-4H3/t10-,11+,13+/m1/s1
InChIKeyMANGAGFYNQINPX-MDZLAQPJSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.14
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

(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 10263444
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
[(1R,4R,9R,10S,11R,12R,13S,15R,16R)-11,12,16-trihydroxy-5,5,9-trimethyl-14-methylidene-2-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 25209066
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol?
The IUPAC name of (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol (CID 130977926) is (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol.
What is the SMILES notation for (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol?
The canonical SMILES for (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol is C=C1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1O.
What is the InChIKey of (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol?
The InChIKey is MANGAGFYNQINPX-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H22O/c1-9-8-10-12(2,3)6-5-7-13(10,4)11(9)14/h10-11,14H,1,5-8H2,2-4H3/t10-,11+,13+/m1/s1.
What are the key properties of (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol?
(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol has a molecular weight of 194.32 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol is sourced from PubChem (CID 130977926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).