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

C21H32O5 — CID 132966784

IUPAC(1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-14,17,22,24-25H,6-8,10H2,1-5H3/b16-9+/t12-,13-,14+,17+,20+,21-/m1/s1
InChIKeyCZLKIWRMFVENLG-MPVBQKGWSA-N
MW364.48 g/mol
LogP2.00
Rot. Bonds3

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

(1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 132966784) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID132966784
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-14,17,22,24-25H,6-8,10H2,1-5H3/b16-9+/t12-,13-,14+,17+,20+,21-/m1/s1
InChIKeyCZLKIWRMFVENLG-MPVBQKGWSA-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'}

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

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Related Compounds

(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 122196282
(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
CID 90658313
Lobocrasol
CID 101485781
Brassicicene E
CID 139583166
Brassicicene D
CID 139585517
Brassicicene F
CID 139585993
Brassicicene C
CID 139586980
Brassicicene A
CID 139587739
Brassicicene L
CID 139591481
Brassicicene M
CID 139591482
Brassicicene U
CID 146684040
Brassicicene R
CID 146684041

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 132966784) is (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C.
What is the InChIKey of (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is CZLKIWRMFVENLG-MPVBQKGWSA-N. The full InChI is InChI=1S/C21H32O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-14,17,22,24-25H,6-8,10H2,1-5H3/b16-9+/t12-,13-,14+,17+,20+,21-/m1/s1.
What are the key properties of (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-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 (1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 132966784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).