1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol

C16H30O3 — CID 11032939

IUPAC1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H](C(O)CO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C16H30O3/c1-14(2)7-5-8-15(3)12(14)6-9-16(4,19)13(15)11(18)10-17/h11-13,17-19H,5-10H2,1-4H3/t11?,12-,13+,15-,16+/m0/s1
InChIKeyIPWXWGMCZKWSCU-INYYZSPWSA-N
MW270.41 g/mol
LogP2.33
Rot. Bonds2

About 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol

1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol (PubChem CID 11032939) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol
PubChem CID11032939
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H](C(O)CO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C16H30O3/c1-14(2)7-5-8-15(3)12(14)6-9-16(4,19)13(15)11(18)10-17/h11-13,17-19H,5-10H2,1-4H3/t11?,12-,13+,15-,16+/m0/s1
InChIKeyIPWXWGMCZKWSCU-INYYZSPWSA-N
XLogP2.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134875366
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 57062192
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenyl)-hydroxymethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 70676508
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol?
The IUPAC name of 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol (CID 11032939) is 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol is CC1(C)CCC[C@]2(C)[C@@H](C(O)CO)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol?
The InChIKey is IPWXWGMCZKWSCU-INYYZSPWSA-N. The full InChI is InChI=1S/C16H30O3/c1-14(2)7-5-8-15(3)12(14)6-9-16(4,19)13(15)11(18)10-17/h11-13,17-19H,5-10H2,1-4H3/t11?,12-,13+,15-,16+/m0/s1.
What are the key properties of 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol?
1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol has a molecular weight of 270.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol is sourced from PubChem (CID 11032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).