(3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one

C21H32O5 — CID 139591481

IUPAC(3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)C=C(C(C)C)[C@@]1(O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O5/c1-12(2)15-8-18(23)19(4)9-16-14(6-7-20(16,24)11-26-5)13(3)17(22)10-21(15,19)25/h8-9,12-14,17,22,24-25H,6-7,10-11H2,1-5H3/t13-,14+,17+,19+,20+,21+/m1/s1
InChIKeyANGFDUTVANEGPQ-KPTZLVSZSA-N
MW364.48 g/mol
LogP2.00
Rot. Bonds3

About (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one

(3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one (PubChem CID 139591481) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one.

Molecular Properties

Compound Name(3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one
PubChem CID139591481
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)C=C(C(C)C)[C@@]1(O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O5/c1-12(2)15-8-18(23)19(4)9-16-14(6-7-20(16,24)11-26-5)13(3)17(22)10-21(15,19)25/h8-9,12-14,17,22,24-25H,6-7,10-11H2,1-5H3/t13-,14+,17+,19+,20+,21+/m1/s1
InChIKeyANGFDUTVANEGPQ-KPTZLVSZSA-N
XLogP2.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one?
The IUPAC name of (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one (CID 139591481) is (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one.
What is the SMILES notation for (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one?
The canonical SMILES for (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one is COC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)C=C(C(C)C)[C@@]1(O)C[C@H](O)[C@@H]2C.
What is the InChIKey of (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one?
The InChIKey is ANGFDUTVANEGPQ-KPTZLVSZSA-N. The full InChI is InChI=1S/C21H32O5/c1-12(2)15-8-18(23)19(4)9-16-14(6-7-20(16,24)11-26-5)13(3)17(22)10-21(15,19)25/h8-9,12-14,17,22,24-25H,6-7,10-11H2,1-5H3/t13-,14+,17+,19+,20+,21+/m1/s1.
What are the key properties of (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one?
(3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one has a molecular weight of 364.48 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,9S,10R,11S,14R)-7,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,5-dien-4-one is sourced from PubChem (CID 139591481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).