(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol

C20H36O2 — CID 162924789

IUPAC(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC(CO)CCO)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H36O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,16-18,21-22H,5,7-14H2,1-4H3/t16-,17?,18+,19+,20+/m1/s1
InChIKeyIFRHJXBCGOZJFV-IRIKSLSWSA-N
MW308.51 g/mol
LogP4.56
Rot. Bonds6

About (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol

(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol (PubChem CID 162924789) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol
PubChem CID162924789
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC(CO)CCO)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H36O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,16-18,21-22H,5,7-14H2,1-4H3/t16-,17?,18+,19+,20+/m1/s1
InChIKeyIFRHJXBCGOZJFV-IRIKSLSWSA-N
XLogP4.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol with MolForge

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Related Compounds

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CID 92762
Abietinol
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CID 21117614
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-(2alpha,4aalpha,8abeta))-
CID 5317269
(-)-Drimenol
CID 3080551
1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)-
CID 15586712
Lagascatriol
CID 10448831
Levopimaradienol
CID 443475
Artemisinic alcohol
CID 15983960
Neoabietinol
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7-epi-alpha-Eudesmol
CID 12304196
Camelliol A
CID 6451135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol?
The IUPAC name of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol (CID 162924789) is (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol.
What is the SMILES notation for (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol?
The canonical SMILES for (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol is CC1=CCC[C@@H]2[C@@](C)(CCC(CO)CCO)[C@H](C)CC[C@@]12C.
What is the InChIKey of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol?
The InChIKey is IFRHJXBCGOZJFV-IRIKSLSWSA-N. The full InChI is InChI=1S/C20H36O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,16-18,21-22H,5,7-14H2,1-4H3/t16-,17?,18+,19+,20+/m1/s1.
What are the key properties of (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol?
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol has a molecular weight of 308.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol is sourced from PubChem (CID 162924789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).