(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one

C20H30O3 — CID 44531198

IUPAC(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one
SMILESCC1(C)OC[C@]2(C)[C@@H](CC[C@]3(C)C4=CC(=O)CCC4CC[C@@H]23)O1
InChIInChI=1S/C20H30O3/c1-18(2)22-12-20(4)16-8-6-13-5-7-14(21)11-15(13)19(16,3)10-9-17(20)23-18/h11,13,16-17H,5-10,12H2,1-4H3/t13?,16-,17-,19-,20+/m1/s1
InChIKeyAEBSRBKPBWAWPM-WNDJGVFBSA-N
MW318.46 g/mol
LogP4.26
Rot. Bonds

About (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one

(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one (PubChem CID 44531198) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one.

Molecular Properties

Compound Name(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one
PubChem CID44531198
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one
SMILESCC1(C)OC[C@]2(C)[C@@H](CC[C@]3(C)C4=CC(=O)CCC4CC[C@@H]23)O1
InChIInChI=1S/C20H30O3/c1-18(2)22-12-20(4)16-8-6-13-5-7-14(21)11-15(13)19(16,3)10-9-17(20)23-18/h11,13,16-17H,5-10,12H2,1-4H3/t13?,16-,17-,19-,20+/m1/s1
InChIKeyAEBSRBKPBWAWPM-WNDJGVFBSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one?
The IUPAC name of (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one (CID 44531198) is (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one.
What is the SMILES notation for (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one?
The canonical SMILES for (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one is CC1(C)OC[C@]2(C)[C@@H](CC[C@]3(C)C4=CC(=O)CCC4CC[C@@H]23)O1.
What is the InChIKey of (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one?
The InChIKey is AEBSRBKPBWAWPM-WNDJGVFBSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(2)22-12-20(4)16-8-6-13-5-7-14(21)11-15(13)19(16,3)10-9-17(20)23-18/h11,13,16-17H,5-10,12H2,1-4H3/t13?,16-,17-,19-,20+/m1/s1.
What are the key properties of (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one?
(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one has a molecular weight of 318.46 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one is sourced from PubChem (CID 44531198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).