(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol

C25H38O5 — CID 59806061

IUPAC(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol
SMILESC#CC[C@@H]1C=CC[C@@H](C[C@@H](C)CC(=C)C[C@@H](/C=C/C[C@H](O)[C@@H](O)C=C)OCOC)O1
InChIInChI=1S/C25H38O5/c1-6-10-21-11-8-13-23(30-21)17-20(4)15-19(3)16-22(29-18-28-5)12-9-14-25(27)24(26)7-2/h1,7-9,11-12,20-27H,2-3,10,13-18H2,4-5H3/b12-9+/t20-,21+,22+,23-,24-,25-/m0/s1
InChIKeyIPVFQJZNHZFVBC-ZAWRRQJESA-N
MW418.57 g/mol
LogP3.93
Rot. Bonds15

About (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol

(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol (PubChem CID 59806061) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol.

Molecular Properties

Compound Name(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol
PubChem CID59806061
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol
SMILESC#CC[C@@H]1C=CC[C@@H](C[C@@H](C)CC(=C)C[C@@H](/C=C/C[C@H](O)[C@@H](O)C=C)OCOC)O1
InChIInChI=1S/C25H38O5/c1-6-10-21-11-8-13-23(30-21)17-20(4)15-19(3)16-22(29-18-28-5)12-9-14-25(27)24(26)7-2/h1,7-9,11-12,20-27H,2-3,10,13-18H2,4-5H3/b12-9+/t20-,21+,22+,23-,24-,25-/m0/s1
InChIKeyIPVFQJZNHZFVBC-ZAWRRQJESA-N
XLogP3.93
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol?
The IUPAC name of (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol (CID 59806061) is (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol.
What is the SMILES notation for (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol?
The canonical SMILES for (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol is C#CC[C@@H]1C=CC[C@@H](C[C@@H](C)CC(=C)C[C@@H](/C=C/C[C@H](O)[C@@H](O)C=C)OCOC)O1.
What is the InChIKey of (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol?
The InChIKey is IPVFQJZNHZFVBC-ZAWRRQJESA-N. The full InChI is InChI=1S/C25H38O5/c1-6-10-21-11-8-13-23(30-21)17-20(4)15-19(3)16-22(29-18-28-5)12-9-14-25(27)24(26)7-2/h1,7-9,11-12,20-27H,2-3,10,13-18H2,4-5H3/b12-9+/t20-,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol?
(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol has a molecular weight of 418.57 g/mol, XLogP of 3.93, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol is sourced from PubChem (CID 59806061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).