(4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C20H28O4 — CID 162416977

IUPAC(4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@]1(CO)C[C@H](O)CC(C)(C)[C@H]1CC2
InChIInChI=1S/C20H28O4/c1-11(2)14-7-12-5-6-15-19(3,4)8-13(22)9-20(15,10-21)16(12)18(24)17(14)23/h7,11,13,15,21-22H,5-6,8-10H2,1-4H3/t13-,15-,20+/m1/s1
InChIKeyMEJHSCHESNIPCH-RCDCFZSISA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds2

About (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

(4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 162416977) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID162416977
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@]1(CO)C[C@H](O)CC(C)(C)[C@H]1CC2
InChIInChI=1S/C20H28O4/c1-11(2)14-7-12-5-6-15-19(3,4)8-13(22)9-20(15,10-21)16(12)18(24)17(14)23/h7,11,13,15,21-22H,5-6,8-10H2,1-4H3/t13-,15-,20+/m1/s1
InChIKeyMEJHSCHESNIPCH-RCDCFZSISA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 162416977) is (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is CC(C)C1=CC2=C(C(=O)C1=O)[C@]1(CO)C[C@H](O)CC(C)(C)[C@H]1CC2.
What is the InChIKey of (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is MEJHSCHESNIPCH-RCDCFZSISA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)14-7-12-5-6-15-19(3,4)8-13(22)9-20(15,10-21)16(12)18(24)17(14)23/h7,11,13,15,21-22H,5-6,8-10H2,1-4H3/t13-,15-,20+/m1/s1.
What are the key properties of (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
(4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 332.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,6R,8aR)-6-hydroxy-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 162416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).