(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C21H30O5 — CID 118177728

IUPAC(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCOCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C21H30O5/c1-10-8-20-11(2)6-14-15(19(14,3)4)13(18(20)24)7-12(9-26-5)17(23)21(20,25)16(10)22/h7-8,11,13-17,22-23,25H,6,9H2,1-5H3/t11-,13+,14-,15+,16+,17-,20+,21-/m1/s1
InChIKeyNYOSYCMRIYGXRV-DMUYKADLSA-N
MW362.47 g/mol
LogP1.47
Rot. Bonds2

About (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 118177728) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID118177728
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCOCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C21H30O5/c1-10-8-20-11(2)6-14-15(19(14,3)4)13(18(20)24)7-12(9-26-5)17(23)21(20,25)16(10)22/h7-8,11,13-17,22-23,25H,6,9H2,1-5H3/t11-,13+,14-,15+,16+,17-,20+,21-/m1/s1
InChIKeyNYOSYCMRIYGXRV-DMUYKADLSA-N
XLogP1.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 118177728) is (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is COCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is NYOSYCMRIYGXRV-DMUYKADLSA-N. The full InChI is InChI=1S/C21H30O5/c1-10-8-20-11(2)6-14-15(19(14,3)4)13(18(20)24)7-12(9-26-5)17(23)21(20,25)16(10)22/h7-8,11,13-17,22-23,25H,6,9H2,1-5H3/t11-,13+,14-,15+,16+,17-,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 362.47 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 118177728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).