(1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C17H32O2 — CID 11054687

IUPAC(1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCCO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C17H32O2/c1-15(2)9-6-10-16(3)13(15)8-11-17(4,19)14(16)7-5-12-18/h13-14,18-19H,5-12H2,1-4H3/t13-,14+,16-,17+/m0/s1
InChIKeyNFWFGTBPOBFNSB-HDEZJCGLSA-N
MW268.44 g/mol
LogP3.75
Rot. Bonds3

About (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 11054687) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID11054687
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCCO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C17H32O2/c1-15(2)9-6-10-16(3)13(15)8-11-17(4,19)14(16)7-5-12-18/h13-14,18-19H,5-12H2,1-4H3/t13-,14+,16-,17+/m0/s1
InChIKeyNFWFGTBPOBFNSB-HDEZJCGLSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 11054687) is (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CCCO)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is NFWFGTBPOBFNSB-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H32O2/c1-15(2)9-6-10-16(3)13(15)8-11-17(4,19)14(16)7-5-12-18/h13-14,18-19H,5-12H2,1-4H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 268.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-(3-hydroxypropyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 11054687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).