(2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene

C14H14O3 — CID 163007657

IUPAC(2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene
SMILESCC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC)O2)O1
InChIInChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7+/t13-,14+/m0/s1
InChIKeyBACKKBRUFWBBSR-NAICIEFVSA-N
MW230.26 g/mol
LogP1.96
Rot. Bonds1

About (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene

(2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene (PubChem CID 163007657) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name(2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene
PubChem CID163007657
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene
SMILESCC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC)O2)O1
InChIInChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7+/t13-,14+/m0/s1
InChIKeyBACKKBRUFWBBSR-NAICIEFVSA-N
XLogP1.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tonghaosu
CID 5352496
2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
CID 103031
Tonghaosu, (Z)-
CID 5352494
(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
CID 44575221
(2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
CID 44575223
Flosculin C
CID 11593812
Flosculin B
CID 11615555
(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 44575220
Bohlmann K4084
CID 5375536
(2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76960595
(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76960596
(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76961451

Frequently Asked Questions

What is the IUPAC name of (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene?
The IUPAC name of (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene (CID 163007657) is (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene.
What is the SMILES notation for (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene?
The canonical SMILES for (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene is CC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC)O2)O1.
What is the InChIKey of (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene?
The InChIKey is BACKKBRUFWBBSR-NAICIEFVSA-N. The full InChI is InChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7+/t13-,14+/m0/s1.
What are the key properties of (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene?
(2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene has a molecular weight of 230.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,7S)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene is sourced from PubChem (CID 163007657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).