(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C21H30O3 — CID 162855263

IUPAC(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C21H30O3/c1-12(2)13-10-14-15(24-6)11-16-20(3,4)8-7-9-21(16,5)17(14)19(23)18(13)22/h10,12,15-16H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1
InChIKeyPGEGRYFGUKEQBL-QYWGDWMGSA-N
MW330.47 g/mol
LogP4.27
Rot. Bonds2

About (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 162855263) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID162855263
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C21H30O3/c1-12(2)13-10-14-15(24-6)11-16-20(3,4)8-7-9-21(16,5)17(14)19(23)18(13)22/h10,12,15-16H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1
InChIKeyPGEGRYFGUKEQBL-QYWGDWMGSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 162855263) is (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is CO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C=C(C(C)C)C(=O)C2=O.
What is the InChIKey of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is PGEGRYFGUKEQBL-QYWGDWMGSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(2)13-10-14-15(24-6)11-16-20(3,4)8-7-9-21(16,5)17(14)19(23)18(13)22/h10,12,15-16H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1.
What are the key properties of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 330.47 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 162855263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).