(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol

C15H26O2 — CID 132579821

IUPAC(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
SMILESCC1=C[C@H]2[C@H](C(C)C)[C@@H](O)C[C@](C)(O)[C@H]2CC1
InChIInChI=1S/C15H26O2/c1-9(2)14-11-7-10(3)5-6-12(11)15(4,17)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m1/s1
InChIKeyNABFWTUELQMMDP-QTVXIADOSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol

(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol (PubChem CID 132579821) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
PubChem CID132579821
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
SMILESCC1=C[C@H]2[C@H](C(C)C)[C@@H](O)C[C@](C)(O)[C@H]2CC1
InChIInChI=1S/C15H26O2/c1-9(2)14-11-7-10(3)5-6-12(11)15(4,17)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m1/s1
InChIKeyNABFWTUELQMMDP-QTVXIADOSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol with MolForge

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Related Compounds

(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1S,2R,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 163193673
(1S,2S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 162908885
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
CID 44566866
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)-methylidyneazanium
CID 162800855
[(1S,4R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]-methylazanide
CID 163131420
3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
CID 23426943

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol?
The IUPAC name of (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol (CID 132579821) is (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol.
What is the SMILES notation for (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol?
The canonical SMILES for (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol is CC1=C[C@H]2[C@H](C(C)C)[C@@H](O)C[C@](C)(O)[C@H]2CC1.
What is the InChIKey of (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol?
The InChIKey is NABFWTUELQMMDP-QTVXIADOSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)14-11-7-10(3)5-6-12(11)15(4,17)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m1/s1.
What are the key properties of (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol?
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol is sourced from PubChem (CID 132579821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).