(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol

C23H34O2 — CID 23725943

IUPAC(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
SMILESCOc1c(O)cc(C)c2c1C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H34O2/c1-14-12-16(24)20(25-6)15-13-18-22(4)10-7-9-21(2,3)17(22)8-11-23(18,5)19(14)15/h12,17-18,24H,7-11,13H2,1-6H3/t17-,18+,22-,23+/m0/s1
InChIKeyVJXGQQIIOIEIKH-OVNVTHAWSA-N
MW342.52 g/mol
LogP5.77
Rot. Bonds1

About (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol

(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol (PubChem CID 23725943) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol.

Molecular Properties

Compound Name(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
PubChem CID23725943
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
SMILESCOc1c(O)cc(C)c2c1C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H34O2/c1-14-12-16(24)20(25-6)15-13-18-22(4)10-7-9-21(2,3)17(22)8-11-23(18,5)19(14)15/h12,17-18,24H,7-11,13H2,1-6H3/t17-,18+,22-,23+/m0/s1
InChIKeyVJXGQQIIOIEIKH-OVNVTHAWSA-N
XLogP5.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
The IUPAC name of (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol (CID 23725943) is (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol.
What is the SMILES notation for (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
The canonical SMILES for (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol is COc1c(O)cc(C)c2c1C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
The InChIKey is VJXGQQIIOIEIKH-OVNVTHAWSA-N. The full InChI is InChI=1S/C23H34O2/c1-14-12-16(24)20(25-6)15-13-18-22(4)10-7-9-21(2,3)17(22)8-11-23(18,5)19(14)15/h12,17-18,24H,7-11,13H2,1-6H3/t17-,18+,22-,23+/m0/s1.
What are the key properties of (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol has a molecular weight of 342.52 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol is sourced from PubChem (CID 23725943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).