(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one

C20H32O3 — CID 24812681

IUPAC(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
SMILESCC1=C(CC[C@@H](C)CCO)[C@@]2(C)CC[C@H](O)C(C)(C)C2=CC1=O
InChIInChI=1S/C20H32O3/c1-13(9-11-21)6-7-15-14(2)16(22)12-17-19(3,4)18(23)8-10-20(15,17)5/h12-13,18,21,23H,6-11H2,1-5H3/t13-,18+,20-/m1/s1
InChIKeyRMASJDSAHYNBOP-ORPRQENYSA-N
MW320.47 g/mol
LogP3.80
Rot. Bonds5

About (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one

(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one (PubChem CID 24812681) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
PubChem CID24812681
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
SMILESCC1=C(CC[C@@H](C)CCO)[C@@]2(C)CC[C@H](O)C(C)(C)C2=CC1=O
InChIInChI=1S/C20H32O3/c1-13(9-11-21)6-7-15-14(2)16(22)12-17-19(3,4)18(23)8-10-20(15,17)5/h12-13,18,21,23H,6-11H2,1-5H3/t13-,18+,20-/m1/s1
InChIKeyRMASJDSAHYNBOP-ORPRQENYSA-N
XLogP3.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one?
The IUPAC name of (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one (CID 24812681) is (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one.
What is the SMILES notation for (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one?
The canonical SMILES for (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one is CC1=C(CC[C@@H](C)CCO)[C@@]2(C)CC[C@H](O)C(C)(C)C2=CC1=O.
What is the InChIKey of (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one?
The InChIKey is RMASJDSAHYNBOP-ORPRQENYSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(9-11-21)6-7-15-14(2)16(22)12-17-19(3,4)18(23)8-10-20(15,17)5/h12-13,18,21,23H,6-11H2,1-5H3/t13-,18+,20-/m1/s1.
What are the key properties of (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one?
(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one has a molecular weight of 320.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one is sourced from PubChem (CID 24812681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).