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

C15H24O3 — CID 71460287

IUPAC(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CO)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-10-11(8-16)15(3)6-4-5-14(2,9-17)13(15)7-12(10)18/h13,16-17H,4-9H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyPHZGKUZKHJILNS-SOUVJXGZSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds2

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

(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 71460287) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID71460287
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CO)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-10-11(8-16)15(3)6-4-5-14(2,9-17)13(15)7-12(10)18/h13,16-17H,4-9H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyPHZGKUZKHJILNS-SOUVJXGZSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 71460287) is (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1=C(CO)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1=O.
What is the InChIKey of (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is PHZGKUZKHJILNS-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-11(8-16)15(3)6-4-5-14(2,9-17)13(15)7-12(10)18/h13,16-17H,4-9H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 71460287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).