(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol

C20H30O6 — CID 44557786

IUPAC(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol
SMILESC=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCC[C@@](C)(CO)[C@H]4[C@H](O)[C@](O)(OC5)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3/t11-,12+,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyRIUMTXABLIPQRZ-PKSNRELHSA-N
MW366.45 g/mol
LogP0.17
Rot. Bonds1

About (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol

(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol (PubChem CID 44557786) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol
PubChem CID44557786
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol
SMILESC=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCC[C@@](C)(CO)[C@H]4[C@H](O)[C@](O)(OC5)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3/t11-,12+,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyRIUMTXABLIPQRZ-PKSNRELHSA-N
XLogP0.17
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol?
The IUPAC name of (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol (CID 44557786) is (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol.
What is the SMILES notation for (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol?
The canonical SMILES for (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol is C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCC[C@@](C)(CO)[C@H]4[C@H](O)[C@](O)(OC5)[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol?
The InChIKey is RIUMTXABLIPQRZ-PKSNRELHSA-N. The full InChI is InChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3/t11-,12+,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol?
(1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol has a molecular weight of 366.45 g/mol, XLogP of 0.17, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,7R,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol is sourced from PubChem (CID 44557786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).