(1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol

C20H34O3 — CID 42608219

IUPAC(1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol
SMILESCC1(C)CCC[C@]2(C)C3CC[C@@H]4[C@@H]([C@@H](O)O[C@H]4O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-18(2)9-5-10-19(3)13(18)8-11-20(4)14(19)7-6-12-15(20)17(22)23-16(12)21/h12-17,21-22H,5-11H2,1-4H3/t12-,13+,14?,15+,16-,17+,19+,20-/m1/s1
InChIKeyPEBMMHIALJNROU-LOCFQOHQSA-N
MW322.49 g/mol
LogP3.93
Rot. Bonds

About (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol

(1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol (PubChem CID 42608219) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol.

Molecular Properties

Compound Name(1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol
PubChem CID42608219
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol
SMILESCC1(C)CCC[C@]2(C)C3CC[C@@H]4[C@@H]([C@@H](O)O[C@H]4O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-18(2)9-5-10-19(3)13(18)8-11-20(4)14(19)7-6-12-15(20)17(22)23-16(12)21/h12-17,21-22H,5-11H2,1-4H3/t12-,13+,14?,15+,16-,17+,19+,20-/m1/s1
InChIKeyPEBMMHIALJNROU-LOCFQOHQSA-N
XLogP3.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol?
The IUPAC name of (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol (CID 42608219) is (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol.
What is the SMILES notation for (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol?
The canonical SMILES for (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol is CC1(C)CCC[C@]2(C)C3CC[C@@H]4[C@@H]([C@@H](O)O[C@H]4O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol?
The InChIKey is PEBMMHIALJNROU-LOCFQOHQSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)9-5-10-19(3)13(18)8-11-20(4)14(19)7-6-12-15(20)17(22)23-16(12)21/h12-17,21-22H,5-11H2,1-4H3/t12-,13+,14?,15+,16-,17+,19+,20-/m1/s1.
What are the key properties of (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol?
(1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol has a molecular weight of 322.49 g/mol, XLogP of 3.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,3bR,5aS,9aS,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-1,3-diol is sourced from PubChem (CID 42608219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).