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

C15H24O4 — CID 51692901

IUPAC(4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]1(O)CO
InChIInChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12+,14+,15+/m1/s1
InChIKeyYMOQABSTCGJNMC-DHMWGJHJSA-N
MW268.35 g/mol
LogP1.04
Rot. Bonds1

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

(4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one (PubChem CID 51692901) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
PubChem CID51692901
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]1(O)CO
InChIInChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12+,14+,15+/m1/s1
InChIKeyYMOQABSTCGJNMC-DHMWGJHJSA-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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Related Compounds

(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
CID 51692904
[(2S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-8-oxo-2,3,4,8a-tetrahydronaphthalen-2-yl] acetate
CID 11581579
3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 24795706
2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
CID 74317234
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(2S,4aR,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162903250
(1R,4R,4aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11368827
(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
CID 10703779
(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
CID 162902476
(4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(2-hydroxyacetyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 159548915
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one (CID 51692901) is (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,7R,8aS)-4,7-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@H](O)CC[C@]2(C)[C@]1(O)CO.
What is the InChIKey of (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
The InChIKey is YMOQABSTCGJNMC-DHMWGJHJSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12+,14+,15+/m1/s1.
What are the key properties of (4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one?
(4S,4aS,7R,8aS)-4,7-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,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 51692901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).