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

C20H38O3 — CID 163011849

IUPAC(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
SMILESC[C@H](CCO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C20H38O3/c1-14(9-12-21)7-8-16-19(4)11-6-10-18(2,3)17(19)15(22)13-20(16,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15+,16+,17-,19+,20+/m0/s1
InChIKeyQSMLNKZXKOEDHG-KUIXFMFUSA-N
MW326.52 g/mol
LogP3.75
Rot. Bonds5

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

(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol (PubChem CID 163011849) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
PubChem CID163011849
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
SMILESC[C@H](CCO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C20H38O3/c1-14(9-12-21)7-8-16-19(4)11-6-10-18(2,3)17(19)15(22)13-20(16,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15+,16+,17-,19+,20+/m0/s1
InChIKeyQSMLNKZXKOEDHG-KUIXFMFUSA-N
XLogP3.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,3R,4R,4aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 101113600
(2S,3S,4R,4aS,8aR)-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
CID 163019612
(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162972565
(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
CID 14564449
(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
methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
(4aS,8aS,10R)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-8a,10-diol
CID 144526385
(1R,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 173182410
2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14137608
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 155008016
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
(3aS,5S,5aS,9aS,9bR)-3a-(hydroxymethyl)-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 101113599

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
The IUPAC name of (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol (CID 163011849) is (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol.
What is the SMILES notation for (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
The canonical SMILES for (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol is C[C@H](CCO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C[C@@]1(C)O.
What is the InChIKey of (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
The InChIKey is QSMLNKZXKOEDHG-KUIXFMFUSA-N. The full InChI is InChI=1S/C20H38O3/c1-14(9-12-21)7-8-16-19(4)11-6-10-18(2,3)17(19)15(22)13-20(16,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15+,16+,17-,19+,20+/m0/s1.
What are the key properties of (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol?
(1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol has a molecular weight of 326.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,4aS,8aS)-4-[(3S)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol is sourced from PubChem (CID 163011849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).