(2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C19H30O4 — CID 23255985

IUPAC(2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(CC(C)(C)[C@@]1(O)/C=C/C(C)=C\CO)O[C@@H](C)[C@H](C)O2
InChIInChI=1S/C19H30O4/c1-13(8-10-20)7-9-19(21)14(2)11-18(12-17(19,5)6)22-15(3)16(4)23-18/h7-9,11,15-16,20-21H,10,12H2,1-6H3/b9-7+,13-8-/t15-,16-,19+/m0/s1
InChIKeyCSBVIDCWKYAQTQ-GNWIRAMQSA-N
MW322.45 g/mol
LogP3.11
Rot. Bonds3

About (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

(2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 23255985) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name(2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID23255985
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(CC(C)(C)[C@@]1(O)/C=C/C(C)=C\CO)O[C@@H](C)[C@H](C)O2
InChIInChI=1S/C19H30O4/c1-13(8-10-20)7-9-19(21)14(2)11-18(12-17(19,5)6)22-15(3)16(4)23-18/h7-9,11,15-16,20-21H,10,12H2,1-6H3/b9-7+,13-8-/t15-,16-,19+/m0/s1
InChIKeyCSBVIDCWKYAQTQ-GNWIRAMQSA-N
XLogP3.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 23255985) is (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CC1=CC2(CC(C)(C)[C@@]1(O)/C=C/C(C)=C\CO)O[C@@H](C)[C@H](C)O2.
What is the InChIKey of (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is CSBVIDCWKYAQTQ-GNWIRAMQSA-N. The full InChI is InChI=1S/C19H30O4/c1-13(8-10-20)7-9-19(21)14(2)11-18(12-17(19,5)6)22-15(3)16(4)23-18/h7-9,11,15-16,20-21H,10,12H2,1-6H3/b9-7+,13-8-/t15-,16-,19+/m0/s1.
What are the key properties of (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
(2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 322.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8S)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 23255985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).