(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione

C30H44O5 — CID 158437257

IUPAC(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESCO[C@@]1(C)C2=CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)C[C@]5(C)CC[C@]34C)C2=CC(=O)[C@@]1(O)OC
InChIInChI=1S/C30H44O5/c1-18-15-23-25(2,17-21(18)31)11-13-27(4)22-10-9-19-20(26(22,3)12-14-28(23,27)5)16-24(32)30(33,35-8)29(19,6)34-7/h9,16,18,22-23,33H,10-15,17H2,1-8H3/t18-,22+,23-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKeyHCJOZODINHGOCH-AUKIENDLSA-N
MW484.68 g/mol
LogP5.41
Rot. Bonds2

About (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione

(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (PubChem CID 158437257) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione.

Molecular Properties

Compound Name(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
PubChem CID158437257
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
SMILESCO[C@@]1(C)C2=CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)C[C@]5(C)CC[C@]34C)C2=CC(=O)[C@@]1(O)OC
InChIInChI=1S/C30H44O5/c1-18-15-23-25(2,17-21(18)31)11-13-27(4)22-10-9-19-20(26(22,3)12-14-28(23,27)5)16-24(32)30(33,35-8)29(19,6)34-7/h9,16,18,22-23,33H,10-15,17H2,1-8H3/t18-,22+,23-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKeyHCJOZODINHGOCH-AUKIENDLSA-N
XLogP5.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The IUPAC name of (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione (CID 158437257) is (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione.
What is the SMILES notation for (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The canonical SMILES for (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is CO[C@@]1(C)C2=CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)C[C@]5(C)CC[C@]34C)C2=CC(=O)[C@@]1(O)OC.
What is the InChIKey of (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
The InChIKey is HCJOZODINHGOCH-AUKIENDLSA-N. The full InChI is InChI=1S/C30H44O5/c1-18-15-23-25(2,17-21(18)31)11-13-27(4)22-10-9-19-20(26(22,3)12-14-28(23,27)5)16-24(32)30(33,35-8)29(19,6)34-7/h9,16,18,22-23,33H,10-15,17H2,1-8H3/t18-,22+,23-,25+,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione?
(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione has a molecular weight of 484.68 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione is sourced from PubChem (CID 158437257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).