(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one

C15H24O4 — CID 10683340

IUPAC(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@]2(O)CO
InChIInChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,12,16-17,19H,4-6,8-9H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyXDCICCSDIUXWSU-AEGPPILISA-N
MW268.35 g/mol
LogP1.04
Rot. Bonds2

About (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one

(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one (PubChem CID 10683340) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one
PubChem CID10683340
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@]2(O)CO
InChIInChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,12,16-17,19H,4-6,8-9H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyXDCICCSDIUXWSU-AEGPPILISA-N
XLogP1.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one (CID 10683340) is (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one is CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@]2(O)CO.
What is the InChIKey of (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The InChIKey is XDCICCSDIUXWSU-AEGPPILISA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,12,16-17,19H,4-6,8-9H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 10683340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).