(1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol

C20H34O — CID 139585742

IUPAC(1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol
SMILESC[C@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)[C@@H]31
InChIInChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1
InChIKeyQMUQTWJCAUSPCE-HUJIKHNRSA-N
MW290.49 g/mol
LogP5.03
Rot. Bonds

About (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol

(1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol (PubChem CID 139585742) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol.

Molecular Properties

Compound Name(1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol
PubChem CID139585742
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol
SMILESC[C@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)[C@@H]31
InChIInChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1
InChIKeyQMUQTWJCAUSPCE-HUJIKHNRSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol?
The IUPAC name of (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol (CID 139585742) is (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol.
What is the SMILES notation for (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol?
The canonical SMILES for (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol is C[C@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)[C@@H]31.
What is the InChIKey of (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol?
The InChIKey is QMUQTWJCAUSPCE-HUJIKHNRSA-N. The full InChI is InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol?
(1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol has a molecular weight of 290.49 g/mol, XLogP of 5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol is sourced from PubChem (CID 139585742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).