(1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one

C21H32O6 — CID 139591482

IUPAC(1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(O)C(=O)C(C(C)C)=C(C[C@H](O)[C@@H]2C)[C@@]1(C)O
InChIInChI=1S/C21H32O6/c1-11(2)17-14-8-16(22)12(3)13-6-7-20(25,10-27-5)15(13)9-21(26,18(17)23)19(14,4)24/h9,11-13,16,22,24-26H,6-8,10H2,1-5H3/t12-,13+,16+,19-,20+,21-/m1/s1
InChIKeySCXDJHIKHQFLRG-YTGIDCIRSA-N
MW380.48 g/mol
LogP1.12
Rot. Bonds3

About (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one

(1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one (PubChem CID 139591482) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one.

Molecular Properties

Compound Name(1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one
PubChem CID139591482
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(O)C(=O)C(C(C)C)=C(C[C@H](O)[C@@H]2C)[C@@]1(C)O
InChIInChI=1S/C21H32O6/c1-11(2)17-14-8-16(22)12(3)13-6-7-20(25,10-27-5)15(13)9-21(26,18(17)23)19(14,4)24/h9,11-13,16,22,24-26H,6-8,10H2,1-5H3/t12-,13+,16+,19-,20+,21-/m1/s1
InChIKeySCXDJHIKHQFLRG-YTGIDCIRSA-N
XLogP1.12
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one?
The IUPAC name of (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one (CID 139591482) is (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one.
What is the SMILES notation for (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one?
The canonical SMILES for (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one is COC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(O)C(=O)C(C(C)C)=C(C[C@H](O)[C@@H]2C)[C@@]1(C)O.
What is the InChIKey of (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one?
The InChIKey is SCXDJHIKHQFLRG-YTGIDCIRSA-N. The full InChI is InChI=1S/C21H32O6/c1-11(2)17-14-8-16(22)12(3)13-6-7-20(25,10-27-5)15(13)9-21(26,18(17)23)19(14,4)24/h9,11-13,16,22,24-26H,6-8,10H2,1-5H3/t12-,13+,16+,19-,20+,21-/m1/s1.
What are the key properties of (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one?
(1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one has a molecular weight of 380.48 g/mol, XLogP of 1.12, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,8R,9S,14R)-1,4,9,14-tetrahydroxy-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.2.1.03,7]tetradeca-2,11-dien-13-one is sourced from PubChem (CID 139591482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).