(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol

C19H30O4 — CID 50905769

IUPAC(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CC[C@@](O)(O3)[C@@H]2O1
InChIInChI=1S/C19H30O4/c1-10(2)12-6-5-11(3)15-13-9-18(4,20)14-7-8-19(21,23-14)17(22-13)16(12)15/h10,12-17,20-21H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-,16-,17-,18+,19-/m1/s1
InChIKeyGZNDEMPCDOPHJV-VDZANFGSSA-N
MW322.45 g/mol
LogP2.63
Rot. Bonds1

About (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol

(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol (PubChem CID 50905769) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol.

Molecular Properties

Compound Name(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol
PubChem CID50905769
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CC[C@@](O)(O3)[C@@H]2O1
InChIInChI=1S/C19H30O4/c1-10(2)12-6-5-11(3)15-13-9-18(4,20)14-7-8-19(21,23-14)17(22-13)16(12)15/h10,12-17,20-21H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-,16-,17-,18+,19-/m1/s1
InChIKeyGZNDEMPCDOPHJV-VDZANFGSSA-N
XLogP2.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol with MolForge

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(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol?
The IUPAC name of (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol (CID 50905769) is (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol.
What is the SMILES notation for (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol?
The canonical SMILES for (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CC[C@@](O)(O3)[C@@H]2O1.
What is the InChIKey of (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol?
The InChIKey is GZNDEMPCDOPHJV-VDZANFGSSA-N. The full InChI is InChI=1S/C19H30O4/c1-10(2)12-6-5-11(3)15-13-9-18(4,20)14-7-8-19(21,23-14)17(22-13)16(12)15/h10,12-17,20-21H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol?
(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol has a molecular weight of 322.45 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol is sourced from PubChem (CID 50905769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).