(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione

C23H32O6 — CID 71676383

IUPAC(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
SMILESCOCC(C)c1c(O)c2c(c(OC)c1OC)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O
InChIInChI=1S/C23H32O6/c1-12(11-27-5)13-16(24)14-15(20(29-7)19(13)28-6)23(4)10-8-9-22(2,3)21(23)18(26)17(14)25/h12,21,24H,8-11H2,1-7H3/t12?,21-,23-/m1/s1
InChIKeyFHXIDDGLYXABOP-SKNQQTLWSA-N
MW404.50 g/mol
LogP4.01
Rot. Bonds5

About (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione

(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione (PubChem CID 71676383) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione.

Molecular Properties

Compound Name(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
PubChem CID71676383
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
SMILESCOCC(C)c1c(O)c2c(c(OC)c1OC)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O
InChIInChI=1S/C23H32O6/c1-12(11-27-5)13-16(24)14-15(20(29-7)19(13)28-6)23(4)10-8-9-22(2,3)21(23)18(26)17(14)25/h12,21,24H,8-11H2,1-7H3/t12?,21-,23-/m1/s1
InChIKeyFHXIDDGLYXABOP-SKNQQTLWSA-N
XLogP4.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
The IUPAC name of (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione (CID 71676383) is (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione.
What is the SMILES notation for (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
The canonical SMILES for (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione is COCC(C)c1c(O)c2c(c(OC)c1OC)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O.
What is the InChIKey of (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
The InChIKey is FHXIDDGLYXABOP-SKNQQTLWSA-N. The full InChI is InChI=1S/C23H32O6/c1-12(11-27-5)13-16(24)14-15(20(29-7)19(13)28-6)23(4)10-8-9-22(2,3)21(23)18(26)17(14)25/h12,21,24H,8-11H2,1-7H3/t12?,21-,23-/m1/s1.
What are the key properties of (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione has a molecular weight of 404.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione is sourced from PubChem (CID 71676383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).