(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C15H28O3 — CID 71453064

IUPAC(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H28O3/c1-13(10-17)6-4-7-14(2)11(13)5-8-15(3,18)12(14)9-16/h11-12,16-18H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1
InChIKeyPMQQBZKKHRQDBH-VYDRJRHOSA-N
MW256.39 g/mol
LogP1.94
Rot. Bonds2

About (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 71453064) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID71453064
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H28O3/c1-13(10-17)6-4-7-14(2)11(13)5-8-15(3,18)12(14)9-16/h11-12,16-18H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1
InChIKeyPMQQBZKKHRQDBH-VYDRJRHOSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

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Pinanediol, (+)-
CID 10219606
Cryptomeridiol
CID 165258
2,3-Pinanediol
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Sclareol glycol
CID 11107904
(-)-Isopinocampheol
CID 10524983

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 71453064) is (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is C[C@]1(CO)CCC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is PMQQBZKKHRQDBH-VYDRJRHOSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(10-17)6-4-7-14(2)11(13)5-8-15(3,18)12(14)9-16/h11-12,16-18H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 256.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 71453064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).