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

C15H26O4 — CID 71453063

IUPAC(4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@]12O
InChIInChI=1S/C15H26O4/c1-12(2)11(17)5-6-13(3)10(9-16)14(4,18)7-8-15(12,13)19/h10,16,18-19H,5-9H2,1-4H3/t10-,13-,14-,15-/m1/s1
InChIKeyUVZJNSNTYDRWNA-JUDXGUMMSA-N
MW270.37 g/mol
LogP1.27
Rot. Bonds1

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

(4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 71453063) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
PubChem CID71453063
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@]12O
InChIInChI=1S/C15H26O4/c1-12(2)11(17)5-6-13(3)10(9-16)14(4,18)7-8-15(12,13)19/h10,16,18-19H,5-9H2,1-4H3/t10-,13-,14-,15-/m1/s1
InChIKeyUVZJNSNTYDRWNA-JUDXGUMMSA-N
XLogP1.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 85272695
(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 102090423
Eutyperemophilane E
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CID 162945922
(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
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Dihydronardosinonediol
CID 192979
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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one (CID 71453063) is (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one is CC1(C)C(=O)CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@]12O.
What is the InChIKey of (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is UVZJNSNTYDRWNA-JUDXGUMMSA-N. The full InChI is InChI=1S/C15H26O4/c1-12(2)11(17)5-6-13(3)10(9-16)14(4,18)7-8-15(12,13)19/h10,16,18-19H,5-9H2,1-4H3/t10-,13-,14-,15-/m1/s1.
What are the key properties of (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
(4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 270.37 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 71453063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).