(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol

C22H32O2 — CID 25058111

IUPAC(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol
SMILESCc1ccc2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]1C2
InChIInChI=1S/C22H32O2/c1-13-6-7-14-12-16-21(4)11-9-17(23)20(2,3)15(21)8-10-22(16,5)18(14)19(13)24/h6-7,15-17,23-24H,8-12H2,1-5H3/t15-,16+,17-,21-,22-/m0/s1
InChIKeyBOKAOWALBQCATC-AWTYYCOISA-N
MW328.50 g/mol
LogP4.73
Rot. Bonds

About (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol

(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol (PubChem CID 25058111) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol.

Molecular Properties

Compound Name(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol
PubChem CID25058111
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol
SMILESCc1ccc2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]1C2
InChIInChI=1S/C22H32O2/c1-13-6-7-14-12-16-21(4)11-9-17(23)20(2,3)15(21)8-10-22(16,5)18(14)19(13)24/h6-7,15-17,23-24H,8-12H2,1-5H3/t15-,16+,17-,21-,22-/m0/s1
InChIKeyBOKAOWALBQCATC-AWTYYCOISA-N
XLogP4.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol?
The IUPAC name of (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol (CID 25058111) is (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol.
What is the SMILES notation for (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol?
The canonical SMILES for (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol is Cc1ccc2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]1C2.
What is the InChIKey of (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol?
The InChIKey is BOKAOWALBQCATC-AWTYYCOISA-N. The full InChI is InChI=1S/C22H32O2/c1-13-6-7-14-12-16-21(4)11-9-17(23)20(2,3)15(21)8-10-22(16,5)18(14)19(13)24/h6-7,15-17,23-24H,8-12H2,1-5H3/t15-,16+,17-,21-,22-/m0/s1.
What are the key properties of (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol?
(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol has a molecular weight of 328.50 g/mol, XLogP of 4.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol is sourced from PubChem (CID 25058111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).