(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one

C15H24O4 — CID 122374717

IUPAC(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@](C)(O)C[C@@H]2O
InChIInChI=1S/C15H24O4/c1-8(2)9-5-6-14(3,18)12-10(16)7-15(4,19)13(17)11(9)12/h8-10,16,18-19H,5-7H2,1-4H3/t9-,10-,14-,15+/m0/s1
InChIKeyQLWMWNVUBQVSLJ-FCIDVOKBSA-N
MW268.35 g/mol
LogP1.18
Rot. Bonds1

About (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one

(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one (PubChem CID 122374717) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one
PubChem CID122374717
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@](C)(O)C[C@@H]2O
InChIInChI=1S/C15H24O4/c1-8(2)9-5-6-14(3,18)12-10(16)7-15(4,19)13(17)11(9)12/h8-10,16,18-19H,5-7H2,1-4H3/t9-,10-,14-,15+/m0/s1
InChIKeyQLWMWNVUBQVSLJ-FCIDVOKBSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one?
The IUPAC name of (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one (CID 122374717) is (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one?
The canonical SMILES for (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one is CC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@](C)(O)C[C@@H]2O.
What is the InChIKey of (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one?
The InChIKey is QLWMWNVUBQVSLJ-FCIDVOKBSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)9-5-6-14(3,18)12-10(16)7-15(4,19)13(17)11(9)12/h8-10,16,18-19H,5-7H2,1-4H3/t9-,10-,14-,15+/m0/s1.
What are the key properties of (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one?
(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one is sourced from PubChem (CID 122374717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).