[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol

C22H36O3 — CID 101150011

IUPAC[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol
SMILESC=C1CC/C=C(/CO)C/C=C2/[C@H](C(C)(C)OCOC)CC[C@@]2(C)CC1
InChIInChI=1S/C22H36O3/c1-17-7-6-8-18(15-23)9-10-20-19(21(2,3)25-16-24-5)12-14-22(20,4)13-11-17/h8,10,19,23H,1,6-7,9,11-16H2,2-5H3/b18-8+,20-10-/t19-,22-/m1/s1
InChIKeyAVVIYVIDEDPIIN-JOZZZXPMSA-N
MW348.53 g/mol
LogP5.17
Rot. Bonds5

About [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol

[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol (PubChem CID 101150011) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol.

Molecular Properties

Compound Name[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol
PubChem CID101150011
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol
SMILESC=C1CC/C=C(/CO)C/C=C2/[C@H](C(C)(C)OCOC)CC[C@@]2(C)CC1
InChIInChI=1S/C22H36O3/c1-17-7-6-8-18(15-23)9-10-20-19(21(2,3)25-16-24-5)12-14-22(20,4)13-11-17/h8,10,19,23H,1,6-7,9,11-16H2,2-5H3/b18-8+,20-10-/t19-,22-/m1/s1
InChIKeyAVVIYVIDEDPIIN-JOZZZXPMSA-N
XLogP5.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
CID 11209417
[(1S,4Z,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol
CID 91753476
(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene
CID 15343852
[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
CID 162976577
(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
CID 162880610
2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
CID 102429819
(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
CID 163039495
2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol
CID 171120918
(3-methoxy-1-methyl-2-methylidenecyclopentyl)methanol
CID 130130412
3-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohexene
CID 562417
4-[2-(2-hydroxyethoxy)propan-2-yl]-1-methylcyclohex-2-en-1-ol
CID 20767220
9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol
CID 162815208

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol?
The IUPAC name of [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol (CID 101150011) is [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol.
What is the SMILES notation for [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol?
The canonical SMILES for [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol is C=C1CC/C=C(/CO)C/C=C2/[C@H](C(C)(C)OCOC)CC[C@@]2(C)CC1.
What is the InChIKey of [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol?
The InChIKey is AVVIYVIDEDPIIN-JOZZZXPMSA-N. The full InChI is InChI=1S/C22H36O3/c1-17-7-6-8-18(15-23)9-10-20-19(21(2,3)25-16-24-5)12-14-22(20,4)13-11-17/h8,10,19,23H,1,6-7,9,11-16H2,2-5H3/b18-8+,20-10-/t19-,22-/m1/s1.
What are the key properties of [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol?
[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol has a molecular weight of 348.53 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol is sourced from PubChem (CID 101150011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).