(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

C18H24O4 — CID 11012158

IUPAC(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCOC1=CC(=O)C2=C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1=O
InChIInChI=1S/C18H24O4/c1-17(10-19)7-4-8-18(2)14(17)6-5-11-15(18)12(20)9-13(22-3)16(11)21/h9,14,19H,4-8,10H2,1-3H3/t14-,17-,18-/m0/s1
InChIKeyZVIWXDGRSHCDFK-WBAXXEDZSA-N
MW304.39 g/mol
LogP2.56
Rot. Bonds2

About (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (PubChem CID 11012158) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
PubChem CID11012158
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILESCOC1=CC(=O)C2=C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1=O
InChIInChI=1S/C18H24O4/c1-17(10-19)7-4-8-18(2)14(17)6-5-11-15(18)12(20)9-13(22-3)16(11)21/h9,14,19H,4-8,10H2,1-3H3/t14-,17-,18-/m0/s1
InChIKeyZVIWXDGRSHCDFK-WBAXXEDZSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione (CID 11012158) is (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is COC1=CC(=O)C2=C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1=O.
What is the InChIKey of (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
The InChIKey is ZVIWXDGRSHCDFK-WBAXXEDZSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(10-19)7-4-8-18(2)14(17)6-5-11-15(18)12(20)9-13(22-3)16(11)21/h9,14,19H,4-8,10H2,1-3H3/t14-,17-,18-/m0/s1.
What are the key properties of (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione?
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione has a molecular weight of 304.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 11012158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).