(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol

C20H36O2 — CID 91597702

IUPAC(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol
SMILESC[C@H](CCO)CC[C@@H]1[C@@]2(C)C=CCC(C)(C)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h6,12,15-17,21-22H,7-11,13-14H2,1-5H3/t15-,16-,17+,19-,20-/m0/s1
InChIKeyMFCLKKCEPKKCKG-GCLMUHHRSA-N
MW308.51 g/mol
LogP4.55
Rot. Bonds5

About (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol

(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol (PubChem CID 91597702) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol
PubChem CID91597702
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol
SMILESC[C@H](CCO)CC[C@@H]1[C@@]2(C)C=CCC(C)(C)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h6,12,15-17,21-22H,7-11,13-14H2,1-5H3/t15-,16-,17+,19-,20-/m0/s1
InChIKeyMFCLKKCEPKKCKG-GCLMUHHRSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol (CID 91597702) is (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol is C[C@H](CCO)CC[C@@H]1[C@@]2(C)C=CCC(C)(C)[C@@H]2CC[C@]1(C)O.
What is the InChIKey of (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol?
The InChIKey is MFCLKKCEPKKCKG-GCLMUHHRSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h6,12,15-17,21-22H,7-11,13-14H2,1-5H3/t15-,16-,17+,19-,20-/m0/s1.
What are the key properties of (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol?
(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol has a molecular weight of 308.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 91597702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).