(1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one

C19H28O4 — CID 11381628

IUPAC(1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one
SMILESCC1=C[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]23[C@H](C)CC[C@@H]13
InChIInChI=1S/C19H28O4/c1-10(2)22-15-16(20)19-13(6)7-8-14(19)12(5)9-18(19,21)17(15)23-11(3)4/h9-11,13-14,21H,7-8H2,1-6H3/t13-,14+,18+,19+/m1/s1
InChIKeyBHZGZSIYUJNGLG-WXRFYESLSA-N
MW320.43 g/mol
LogP3.35
Rot. Bonds4

About (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one

(1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one (PubChem CID 11381628) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one
PubChem CID11381628
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one
SMILESCC1=C[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]23[C@H](C)CC[C@@H]13
InChIInChI=1S/C19H28O4/c1-10(2)22-15-16(20)19-13(6)7-8-14(19)12(5)9-18(19,21)17(15)23-11(3)4/h9-11,13-14,21H,7-8H2,1-6H3/t13-,14+,18+,19+/m1/s1
InChIKeyBHZGZSIYUJNGLG-WXRFYESLSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one?
The IUPAC name of (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one (CID 11381628) is (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one.
What is the SMILES notation for (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one?
The canonical SMILES for (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one is CC1=C[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]23[C@H](C)CC[C@@H]13.
What is the InChIKey of (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one?
The InChIKey is BHZGZSIYUJNGLG-WXRFYESLSA-N. The full InChI is InChI=1S/C19H28O4/c1-10(2)22-15-16(20)19-13(6)7-8-14(19)12(5)9-18(19,21)17(15)23-11(3)4/h9-11,13-14,21H,7-8H2,1-6H3/t13-,14+,18+,19+/m1/s1.
What are the key properties of (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one?
(1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one has a molecular weight of 320.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S,11R)-5-hydroxy-7,11-dimethyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one is sourced from PubChem (CID 11381628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).