(3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione

C20H30O3 — CID 162890496

IUPAC(3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione
SMILESCC1=C2C[C@]3(C)C(=O)C[C@H](C(C)C)[C@@]3(O)CC(=O)[C@@H](C)[C@H]2CC1
InChIInChI=1S/C20H30O3/c1-11(2)16-8-18(22)19(5)9-15-12(3)6-7-14(15)13(4)17(21)10-20(16,19)23/h11,13-14,16,23H,6-10H2,1-5H3/t13-,14+,16+,19+,20-/m0/s1
InChIKeyFDQSYXUCFFFBAK-LEBLXQRQSA-N
MW318.46 g/mol
LogP3.69
Rot. Bonds1

About (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione

(3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione (PubChem CID 162890496) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione.

Molecular Properties

Compound Name(3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione
PubChem CID162890496
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione
SMILESCC1=C2C[C@]3(C)C(=O)C[C@H](C(C)C)[C@@]3(O)CC(=O)[C@@H](C)[C@H]2CC1
InChIInChI=1S/C20H30O3/c1-11(2)16-8-18(22)19(5)9-15-12(3)6-7-14(15)13(4)17(21)10-20(16,19)23/h11,13-14,16,23H,6-10H2,1-5H3/t13-,14+,16+,19+,20-/m0/s1
InChIKeyFDQSYXUCFFFBAK-LEBLXQRQSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione?
The IUPAC name of (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione (CID 162890496) is (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione.
What is the SMILES notation for (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione?
The canonical SMILES for (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione is CC1=C2C[C@]3(C)C(=O)C[C@H](C(C)C)[C@@]3(O)CC(=O)[C@@H](C)[C@H]2CC1.
What is the InChIKey of (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione?
The InChIKey is FDQSYXUCFFFBAK-LEBLXQRQSA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)16-8-18(22)19(5)9-15-12(3)6-7-14(15)13(4)17(21)10-20(16,19)23/h11,13-14,16,23H,6-10H2,1-5H3/t13-,14+,16+,19+,20-/m0/s1.
What are the key properties of (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione?
(3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione has a molecular weight of 318.46 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,10S,11R)-7-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-1(14)-ene-4,9-dione is sourced from PubChem (CID 162890496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).