(E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol

C22H40O4 — CID 59456480

IUPAC(E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol
SMILESC/C(=C\[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCO)O2)O1)[C@H](C)O
InChIInChI=1S/C22H40O4/c1-16(15-18(3)19(4)24)9-10-20-7-5-12-22(25-20)13-11-17(2)21(26-22)8-6-14-23/h15-17,19-21,23-24H,5-14H2,1-4H3/b18-15+/t16-,17?,19-,20-,21+,22-/m0/s1
InChIKeyAFVPALVCPVBOTB-KWQLLRTOSA-N
MW368.56 g/mol
LogP4.58
Rot. Bonds8

About (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol

(E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol (PubChem CID 59456480) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol.

Molecular Properties

Compound Name(E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol
PubChem CID59456480
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol
SMILESC/C(=C\[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCO)O2)O1)[C@H](C)O
InChIInChI=1S/C22H40O4/c1-16(15-18(3)19(4)24)9-10-20-7-5-12-22(25-20)13-11-17(2)21(26-22)8-6-14-23/h15-17,19-21,23-24H,5-14H2,1-4H3/b18-15+/t16-,17?,19-,20-,21+,22-/m0/s1
InChIKeyAFVPALVCPVBOTB-KWQLLRTOSA-N
XLogP4.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol?
The IUPAC name of (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol (CID 59456480) is (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol.
What is the SMILES notation for (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol?
The canonical SMILES for (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol is C/C(=C\[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCO)O2)O1)[C@H](C)O.
What is the InChIKey of (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol?
The InChIKey is AFVPALVCPVBOTB-KWQLLRTOSA-N. The full InChI is InChI=1S/C22H40O4/c1-16(15-18(3)19(4)24)9-10-20-7-5-12-22(25-20)13-11-17(2)21(26-22)8-6-14-23/h15-17,19-21,23-24H,5-14H2,1-4H3/b18-15+/t16-,17?,19-,20-,21+,22-/m0/s1.
What are the key properties of (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol?
(E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol has a molecular weight of 368.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5S)-7-[(2R,6S,8S)-2-(3-hydroxypropyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-ol is sourced from PubChem (CID 59456480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).