(3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one

C15H20O3 — CID 139590019

IUPAC(3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one
SMILESC=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
InChIInChI=1S/C15H20O3/c1-10-5-4-6-12-7-13(17)15(18,11(2)8-16)9-14(10,12)3/h4,6-7,10,16,18H,2,5,8-9H2,1,3H3/t10-,14+,15+/m0/s1
InChIKeyZLWMXKXCYUUHDB-COLVAYQJSA-N
MW248.32 g/mol
LogP1.77
Rot. Bonds2

About (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one

(3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one (PubChem CID 139590019) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one
PubChem CID139590019
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one
SMILESC=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
InChIInChI=1S/C15H20O3/c1-10-5-4-6-12-7-13(17)15(18,11(2)8-16)9-14(10,12)3/h4,6-7,10,16,18H,2,5,8-9H2,1,3H3/t10-,14+,15+/m0/s1
InChIKeyZLWMXKXCYUUHDB-COLVAYQJSA-N
XLogP1.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
The IUPAC name of (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one (CID 139590019) is (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one.
What is the SMILES notation for (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
The canonical SMILES for (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one is C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C.
What is the InChIKey of (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
The InChIKey is ZLWMXKXCYUUHDB-COLVAYQJSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-12-7-13(17)15(18,11(2)8-16)9-14(10,12)3/h4,6-7,10,16,18H,2,5,8-9H2,1,3H3/t10-,14+,15+/m0/s1.
What are the key properties of (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
(3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one has a molecular weight of 248.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S)-3-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one is sourced from PubChem (CID 139590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).