(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

C20H38O3 — CID 163019612

IUPAC(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
SMILESC[C@@H](CCO)CC[C@H]1[C@](C)(O)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H38O3/c1-14(9-12-21)7-8-15-19(4)11-6-10-18(2,3)16(19)13-17(22)20(15,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15-,16-,17+,19-,20+/m1/s1
InChIKeyYWSZCVUCKUUBBI-OXAWTZHMSA-N
MW326.52 g/mol
LogP3.75
Rot. Bonds5

About (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

(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 (PubChem CID 163019612) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163019612
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(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
SMILESC[C@@H](CCO)CC[C@H]1[C@](C)(O)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H38O3/c1-14(9-12-21)7-8-15-19(4)11-6-10-18(2,3)16(19)13-17(22)20(15,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15-,16-,17+,19-,20+/m1/s1
InChIKeyYWSZCVUCKUUBBI-OXAWTZHMSA-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

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Related Compounds

(2R,3S,4R,4aS,8aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
CID 10869375
(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
(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
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
(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
(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
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](CCO)CC[C@H]1[C@](C)(O)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is YWSZCVUCKUUBBI-OXAWTZHMSA-N. The full InChI is InChI=1S/C20H38O3/c1-14(9-12-21)7-8-15-19(4)11-6-10-18(2,3)16(19)13-17(22)20(15,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15-,16-,17+,19-,20+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 163019612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).