(1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol

C20H32O4 — CID 162921391

IUPAC(1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol
SMILESCC(C)=CC1C=C(CO)[C@H]2CC[C@@]3(C)C[C@](O)(CC[C@H]3O)[C@@H]2[C@H]1O
InChIInChI=1S/C20H32O4/c1-12(2)8-13-9-14(10-21)15-4-6-19(3)11-20(24,7-5-16(19)22)17(15)18(13)23/h8-9,13,15-18,21-24H,4-7,10-11H2,1-3H3/t13?,15-,16-,17+,18+,19+,20-/m1/s1
InChIKeyQJNNQAWDYFHGRK-UPMSZIAASA-N
MW336.47 g/mol
LogP2.17
Rot. Bonds2

About (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol

(1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol (PubChem CID 162921391) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol.

Molecular Properties

Compound Name(1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol
PubChem CID162921391
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol
SMILESCC(C)=CC1C=C(CO)[C@H]2CC[C@@]3(C)C[C@](O)(CC[C@H]3O)[C@@H]2[C@H]1O
InChIInChI=1S/C20H32O4/c1-12(2)8-13-9-14(10-21)15-4-6-19(3)11-20(24,7-5-16(19)22)17(15)18(13)23/h8-9,13,15-18,21-24H,4-7,10-11H2,1-3H3/t13?,15-,16-,17+,18+,19+,20-/m1/s1
InChIKeyQJNNQAWDYFHGRK-UPMSZIAASA-N
XLogP2.17
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol?
The IUPAC name of (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol (CID 162921391) is (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol.
What is the SMILES notation for (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol?
The canonical SMILES for (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol is CC(C)=CC1C=C(CO)[C@H]2CC[C@@]3(C)C[C@](O)(CC[C@H]3O)[C@@H]2[C@H]1O.
What is the InChIKey of (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol?
The InChIKey is QJNNQAWDYFHGRK-UPMSZIAASA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)8-13-9-14(10-21)15-4-6-19(3)11-20(24,7-5-16(19)22)17(15)18(13)23/h8-9,13,15-18,21-24H,4-7,10-11H2,1-3H3/t13?,15-,16-,17+,18+,19+,20-/m1/s1.
What are the key properties of (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol?
(1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol has a molecular weight of 336.47 g/mol, XLogP of 2.17, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7S,10S,11R)-6-(hydroxymethyl)-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-1,3,11-triol is sourced from PubChem (CID 162921391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).