(2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol

C20H30O4 — CID 156582259

IUPAC(2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol
SMILESCCC(C)/C=C/C=C/C=C/[C@H]1C=C[C@H](O)[C@H]2O[C@](C)(OC)[C@@H](O)[C@@H]21
InChIInChI=1S/C20H30O4/c1-5-14(2)10-8-6-7-9-11-15-12-13-16(21)18-17(15)19(22)20(3,23-4)24-18/h6-19,21-22H,5H2,1-4H3/b7-6+,10-8+,11-9+/t14?,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyLTZUEPASRMEDRQ-XZAFNVDMSA-N
MW334.46 g/mol
LogP2.99
Rot. Bonds6

About (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol

(2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol (PubChem CID 156582259) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol.

Molecular Properties

Compound Name(2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol
PubChem CID156582259
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol
SMILESCCC(C)/C=C/C=C/C=C/[C@H]1C=C[C@H](O)[C@H]2O[C@](C)(OC)[C@@H](O)[C@@H]21
InChIInChI=1S/C20H30O4/c1-5-14(2)10-8-6-7-9-11-15-12-13-16(21)18-17(15)19(22)20(3,23-4)24-18/h6-19,21-22H,5H2,1-4H3/b7-6+,10-8+,11-9+/t14?,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyLTZUEPASRMEDRQ-XZAFNVDMSA-N
XLogP2.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127043581
(2S,3R,4S,5S,6R)-2-[[(1S,6R,7R,7aS)-6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127043597
Pyranospartinol
CID 156582260
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,2R,5R)-2-hydroxy-2-methyl-5-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 163032534
(2S,6E,8Z)-2-[(2S,4S)-4-(hydroxymethyl)-1,3-dioxolan-2-yl]icosa-6,8-dien-5-ol
CID 177645993
2-Pentadec-8-enyl-2,3,4,5-tetrahydro-1-benzofuran-3a,5,7a-triol
CID 90903026
(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062285
(3aR*,4R*,9R*,9aS*)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta(d)(1,3)dioxol-4-ol
CID 139194565
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10104239
(5S,6R,7R,8R)-2,2-dimethyl-6-(5-methylhex-1-enyl)-1,3,10-trioxaspiro[4.5]decane-6,7,8-triol
CID 53930474
(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 54036644
(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethanol
CID 58429861

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol?
The IUPAC name of (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol (CID 156582259) is (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol.
What is the SMILES notation for (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol?
The canonical SMILES for (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol is CCC(C)/C=C/C=C/C=C/[C@H]1C=C[C@H](O)[C@H]2O[C@](C)(OC)[C@@H](O)[C@@H]21.
What is the InChIKey of (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol?
The InChIKey is LTZUEPASRMEDRQ-XZAFNVDMSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-14(2)10-8-6-7-9-11-15-12-13-16(21)18-17(15)19(22)20(3,23-4)24-18/h6-19,21-22H,5H2,1-4H3/b7-6+,10-8+,11-9+/t14?,15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol?
(2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol has a molecular weight of 334.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,4S,7S,7aS)-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3,7-diol is sourced from PubChem (CID 156582259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).