(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

C16H30O3 — CID 10869375

IUPAC(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
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2CCO
InChIInChI=1S/C16H30O3/c1-14(2)7-5-8-15(3)11(6-9-17)16(4,19)13(18)10-12(14)15/h11-13,17-19H,5-10H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1
InChIKeyLZYFECIMWVZKLD-RHBQXOTJSA-N
MW270.41 g/mol
LogP2.33
Rot. Bonds2

About (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

(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 (PubChem CID 10869375) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10869375
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(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
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2CCO
InChIInChI=1S/C16H30O3/c1-14(2)7-5-8-15(3)11(6-9-17)16(4,19)13(18)10-12(14)15/h11-13,17-19H,5-10H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1
InChIKeyLZYFECIMWVZKLD-RHBQXOTJSA-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 (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 with MolForge

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Related Compounds

(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
(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
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2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol
CID 129213657
4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol
CID 129022515
(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
(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,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
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 91747131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2CCO.
What is the InChIKey of (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?
The InChIKey is LZYFECIMWVZKLD-RHBQXOTJSA-N. The full InChI is InChI=1S/C16H30O3/c1-14(2)7-5-8-15(3)11(6-9-17)16(4,19)13(18)10-12(14)15/h11-13,17-19H,5-10H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 10869375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).