(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one

C15H24O4 — CID 51692904

IUPAC(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILESCC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO
InChIInChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14-,15-/m0/s1
InChIKeyMMMVWBXLRFTTSV-FDEJFUCISA-N
MW268.35 g/mol
LogP1.04
Rot. Bonds1

About (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one

(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one (PubChem CID 51692904) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
PubChem CID51692904
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILESCC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO
InChIInChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14-,15-/m0/s1
InChIKeyMMMVWBXLRFTTSV-FDEJFUCISA-N
XLogP1.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
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,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one (CID 51692904) is (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one is CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO.
What is the InChIKey of (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The InChIKey is MMMVWBXLRFTTSV-FDEJFUCISA-N. The full InChI is InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14-,15-/m0/s1.
What are the key properties of (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 51692904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).