3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol

C15H24O3 — CID 102125250

IUPAC3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol
SMILESC=CC(C)(O)CC[C@H]1OO[C@H](C=C(C)C)CC1=C
InChIInChI=1S/C15H24O3/c1-6-15(5,16)8-7-14-12(4)10-13(17-18-14)9-11(2)3/h6,9,13-14,16H,1,4,7-8,10H2,2-3,5H3/t13-,14-,15?/m1/s1
InChIKeyHYZUYRMHHUNOMH-GRKKQISMSA-N
MW252.35 g/mol
LogP3.32
Rot. Bonds5

About 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol

3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol (PubChem CID 102125250) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol
PubChem CID102125250
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol
SMILESC=CC(C)(O)CC[C@H]1OO[C@H](C=C(C)C)CC1=C
InChIInChI=1S/C15H24O3/c1-6-15(5,16)8-7-14-12(4)10-13(17-18-14)9-11(2)3/h6,9,13-14,16H,1,4,7-8,10H2,2-3,5H3/t13-,14-,15?/m1/s1
InChIKeyHYZUYRMHHUNOMH-GRKKQISMSA-N
XLogP3.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6Z)-3-methyl-6-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]hex-1-en-3-ol
CID 163195573
4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
CID 159576348
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one
CID 101413883
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
CID 162878046
(3E)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-(4-hydroxy-4-methylhex-5-enylidene)oxolan-2-one
CID 14633116
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal
CID 155222358
(2S,4aR,8S,8aS)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 163092938
2-methyl-1-[4-methyl-5-(3-methylbut-2-enyl)-2,5-dihydrofuran-2-yl]but-3-en-2-ol
CID 162966626
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol?
The IUPAC name of 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol (CID 102125250) is 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol.
What is the SMILES notation for 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol?
The canonical SMILES for 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol is C=CC(C)(O)CC[C@H]1OO[C@H](C=C(C)C)CC1=C.
What is the InChIKey of 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol?
The InChIKey is HYZUYRMHHUNOMH-GRKKQISMSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-15(5,16)8-7-14-12(4)10-13(17-18-14)9-11(2)3/h6,9,13-14,16H,1,4,7-8,10H2,2-3,5H3/t13-,14-,15?/m1/s1.
What are the key properties of 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol?
3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol has a molecular weight of 252.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol is sourced from PubChem (CID 102125250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).