(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

C13H22O — CID 118313906

IUPAC(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESC[C@@H]1CC=C2C[C@@H](O)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C13H22O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h5,9-10,12,14H,4,6-8H2,1-3H3/t9-,10+,12+,13-/m1/s1
InChIKeyYYLHWDZLSYWUAF-RSLMWUCJSA-N
MW194.32 g/mol
LogP3.14
Rot. Bonds

About (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (PubChem CID 118313906) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
PubChem CID118313906
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
SMILESC[C@@H]1CC=C2C[C@@H](O)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C13H22O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h5,9-10,12,14H,4,6-8H2,1-3H3/t9-,10+,12+,13-/m1/s1
InChIKeyYYLHWDZLSYWUAF-RSLMWUCJSA-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'}

Analyze (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine
CID 118900122
(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 89162147
N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 118900112
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (CID 118313906) is (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is C[C@@H]1CC=C2C[C@@H](O)CC[C@]2(C)[C@H]1C.
What is the InChIKey of (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
The InChIKey is YYLHWDZLSYWUAF-RSLMWUCJSA-N. The full InChI is InChI=1S/C13H22O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h5,9-10,12,14H,4,6-8H2,1-3H3/t9-,10+,12+,13-/m1/s1.
What are the key properties of (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-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 (2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 118313906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).