(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione

C21H28O4 — CID 10450195

IUPAC(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione
SMILESC=C(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@]1(OC)CC2
InChIInChI=1S/C21H28O4/c1-12(2)14-16(22)13-8-11-21(25-6)19(3,4)9-7-10-20(21,5)15(13)18(24)17(14)23/h22H,1,7-11H2,2-6H3/t20-,21-/m1/s1
InChIKeyAKIVFXSJXSNFJH-NHCUHLMSSA-N
MW344.45 g/mol
LogP4.22
Rot. Bonds2

About (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione

(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione (PubChem CID 10450195) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione
PubChem CID10450195
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione
SMILESC=C(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@]1(OC)CC2
InChIInChI=1S/C21H28O4/c1-12(2)14-16(22)13-8-11-21(25-6)19(3,4)9-7-10-20(21,5)15(13)18(24)17(14)23/h22H,1,7-11H2,2-6H3/t20-,21-/m1/s1
InChIKeyAKIVFXSJXSNFJH-NHCUHLMSSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
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 (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione?
The IUPAC name of (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione (CID 10450195) is (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione.
What is the SMILES notation for (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione?
The canonical SMILES for (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione is C=C(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@]1(OC)CC2.
What is the InChIKey of (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione?
The InChIKey is AKIVFXSJXSNFJH-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H28O4/c1-12(2)14-16(22)13-8-11-21(25-6)19(3,4)9-7-10-20(21,5)15(13)18(24)17(14)23/h22H,1,7-11H2,2-6H3/t20-,21-/m1/s1.
What are the key properties of (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione?
(4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione has a molecular weight of 344.45 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR)-1-hydroxy-8a-methoxy-4b,8,8-trimethyl-2-prop-1-en-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,4-dione is sourced from PubChem (CID 10450195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).