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

C21H32O3 — CID 12070914

IUPAC(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one
SMILESCC1(C)OC[C@H]2CC[C@H]3[C@H](C=C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@H]2O1
InChIInChI=1S/C21H32O3/c1-19(2)16-9-7-14-15(21(16,5)11-10-17(19)22)8-6-13-12-23-20(3,4)24-18(13)14/h7,9,13-16,18H,6,8,10-12H2,1-5H3/t13-,14+,15+,16+,18+,21-/m1/s1
InChIKeyAHPTYHAVUDNHNG-XMBRZSRYSA-N
MW332.48 g/mol
LogP4.36
Rot. Bonds

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

(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one (PubChem CID 12070914) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one
PubChem CID12070914
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one
SMILESCC1(C)OC[C@H]2CC[C@H]3[C@H](C=C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@H]2O1
InChIInChI=1S/C21H32O3/c1-19(2)16-9-7-14-15(21(16,5)11-10-17(19)22)8-6-13-12-23-20(3,4)24-18(13)14/h7,9,13-16,18H,6,8,10-12H2,1-5H3/t13-,14+,15+,16+,18+,21-/m1/s1
InChIKeyAHPTYHAVUDNHNG-XMBRZSRYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one?
The IUPAC name of (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one (CID 12070914) is (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one?
The canonical SMILES for (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one is CC1(C)OC[C@H]2CC[C@H]3[C@H](C=C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@H]2O1.
What is the InChIKey of (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one?
The InChIKey is AHPTYHAVUDNHNG-XMBRZSRYSA-N. The full InChI is InChI=1S/C21H32O3/c1-19(2)16-9-7-14-15(21(16,5)11-10-17(19)22)8-6-13-12-23-20(3,4)24-18(13)14/h7,9,13-16,18H,6,8,10-12H2,1-5H3/t13-,14+,15+,16+,18+,21-/m1/s1.
What are the key properties of (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one?
(4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one has a molecular weight of 332.48 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aR,10aR,10bS,12aR)-3,3,7,7,10a-pentamethyl-1,4a,4b,6a,9,10,10b,11,12,12a-decahydrophenanthro[1,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 12070914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).