(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol

C17H26O4 — CID 100937721

IUPAC(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol
SMILESC=C(C)[C@@H]1C=C[C@@]2(C)C(=C)C(O)C[C@@]2(O)[C@H]1COCOC
InChIInChI=1S/C17H26O4/c1-11(2)13-6-7-16(4)12(3)15(18)8-17(16,19)14(13)9-21-10-20-5/h6-7,13-15,18-19H,1,3,8-10H2,2,4-5H3/t13-,14-,15?,16-,17+/m0/s1
InChIKeyKNIVQLCMLOBCAW-ZSNVMCELSA-N
MW294.39 g/mol
LogP2.04
Rot. Bonds5

About (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol

(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol (PubChem CID 100937721) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol
PubChem CID100937721
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol
SMILESC=C(C)[C@@H]1C=C[C@@]2(C)C(=C)C(O)C[C@@]2(O)[C@H]1COCOC
InChIInChI=1S/C17H26O4/c1-11(2)13-6-7-16(4)12(3)15(18)8-17(16,19)14(13)9-21-10-20-5/h6-7,13-15,18-19H,1,3,8-10H2,2,4-5H3/t13-,14-,15?,16-,17+/m0/s1
InChIKeyKNIVQLCMLOBCAW-ZSNVMCELSA-N
XLogP2.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol?
The IUPAC name of (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol (CID 100937721) is (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol.
What is the SMILES notation for (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol?
The canonical SMILES for (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol is C=C(C)[C@@H]1C=C[C@@]2(C)C(=C)C(O)C[C@@]2(O)[C@H]1COCOC.
What is the InChIKey of (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol?
The InChIKey is KNIVQLCMLOBCAW-ZSNVMCELSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(2)13-6-7-16(4)12(3)15(18)8-17(16,19)14(13)9-21-10-20-5/h6-7,13-15,18-19H,1,3,8-10H2,2,4-5H3/t13-,14-,15?,16-,17+/m0/s1.
What are the key properties of (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol?
(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol has a molecular weight of 294.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol is sourced from PubChem (CID 100937721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).