(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one

C17H18O2 — CID 68857927

IUPAC(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESC=CC[C@]12CCC(=O)C=C1CCc1cc(O)ccc12
InChIInChI=1S/C17H18O2/c1-2-8-17-9-7-15(19)11-13(17)4-3-12-10-14(18)5-6-16(12)17/h2,5-6,10-11,18H,1,3-4,7-9H2/t17-/m0/s1
InChIKeyUDQVZDRVEBCSPZ-KRWDZBQOSA-N
MW254.33 g/mol
LogP3.44
Rot. Bonds2

About (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one

(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 68857927) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID68857927
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESC=CC[C@]12CCC(=O)C=C1CCc1cc(O)ccc12
InChIInChI=1S/C17H18O2/c1-2-8-17-9-7-15(19)11-13(17)4-3-12-10-14(18)5-6-16(12)17/h2,5-6,10-11,18H,1,3-4,7-9H2/t17-/m0/s1
InChIKeyUDQVZDRVEBCSPZ-KRWDZBQOSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one (CID 68857927) is (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one is C=CC[C@]12CCC(=O)C=C1CCc1cc(O)ccc12.
What is the InChIKey of (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is UDQVZDRVEBCSPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-8-17-9-7-15(19)11-13(17)4-3-12-10-14(18)5-6-16(12)17/h2,5-6,10-11,18H,1,3-4,7-9H2/t17-/m0/s1.
What are the key properties of (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 254.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 68857927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).