(4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione

C21H30O3 — CID 14465581

IUPAC(4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)[C@@H]2CC=C3C(C)(C)CCC[C@]3(C)[C@@H]2C1=O
InChIInChI=1S/C21H30O3/c1-12(2)15-17(22)13-8-9-14-20(3,4)10-7-11-21(14,5)16(13)18(23)19(15)24-6/h9,12-13,16H,7-8,10-11H2,1-6H3/t13-,16+,21+/m1/s1
InChIKeyHQYPJMWQIALWGI-QTPGKHNVSA-N
MW330.47 g/mol
LogP4.47
Rot. Bonds2

About (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione

(4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione (PubChem CID 14465581) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione.

Molecular Properties

Compound Name(4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione
PubChem CID14465581
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)[C@@H]2CC=C3C(C)(C)CCC[C@]3(C)[C@@H]2C1=O
InChIInChI=1S/C21H30O3/c1-12(2)15-17(22)13-8-9-14-20(3,4)10-7-11-21(14,5)16(13)18(23)19(15)24-6/h9,12-13,16H,7-8,10-11H2,1-6H3/t13-,16+,21+/m1/s1
InChIKeyHQYPJMWQIALWGI-QTPGKHNVSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione?
The IUPAC name of (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione (CID 14465581) is (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione.
What is the SMILES notation for (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione?
The canonical SMILES for (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione is COC1=C(C(C)C)C(=O)[C@@H]2CC=C3C(C)(C)CCC[C@]3(C)[C@@H]2C1=O.
What is the InChIKey of (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione?
The InChIKey is HQYPJMWQIALWGI-QTPGKHNVSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(2)15-17(22)13-8-9-14-20(3,4)10-7-11-21(14,5)16(13)18(23)19(15)24-6/h9,12-13,16H,7-8,10-11H2,1-6H3/t13-,16+,21+/m1/s1.
What are the key properties of (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione?
(4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione has a molecular weight of 330.47 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,10aR)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-4a,5,6,7,10,10a-hexahydrophenanthrene-1,4-dione is sourced from PubChem (CID 14465581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).