(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene

C15H17BrO2 — CID 162915988

IUPAC(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene
SMILESC#C/C=C\C[C@H]1O/C(=C(/Br)CC)[C@H]2C=CC[C@@H]1O2
InChIInChI=1S/C15H17BrO2/c1-3-5-6-8-13-12-9-7-10-14(17-12)15(18-13)11(16)4-2/h1,5-7,10,12-14H,4,8-9H2,2H3/b6-5-,15-11+/t12-,13+,14+/m0/s1
InChIKeyMRJAVMATXWWNKM-KISKBFQLSA-N
MW309.20 g/mol
LogP3.69
Rot. Bonds3

About (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene

(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene (PubChem CID 162915988) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene
PubChem CID162915988
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene
SMILESC#C/C=C\C[C@H]1O/C(=C(/Br)CC)[C@H]2C=CC[C@@H]1O2
InChIInChI=1S/C15H17BrO2/c1-3-5-6-8-13-12-9-7-10-14(17-12)15(18-13)11(16)4-2/h1,5-7,10,12-14H,4,8-9H2,2H3/b6-5-,15-11+/t12-,13+,14+/m0/s1
InChIKeyMRJAVMATXWWNKM-KISKBFQLSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene with MolForge

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Related Compounds

(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine
CID 101219686
3-bromo-2-[(Z)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane
CID 20839525
(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
CID 140650956
(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol
CID 163185772
(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 163076735
(6Z)-8-(1-bromopropyl)-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,5,8-tetrahydro-2H-oxocine
CID 6281805
(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine
CID 11310430
(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
CID 25077160
(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 162890455
(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine
CID 163110004
(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
CID 162889605
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
CID 22832510

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene (CID 162915988) is (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene is C#C/C=C\C[C@H]1O/C(=C(/Br)CC)[C@H]2C=CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene?
The InChIKey is MRJAVMATXWWNKM-KISKBFQLSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-3-5-6-8-13-12-9-7-10-14(17-12)15(18-13)11(16)4-2/h1,5-7,10,12-14H,4,8-9H2,2H3/b6-5-,15-11+/t12-,13+,14+/m0/s1.
What are the key properties of (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene?
(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene has a molecular weight of 309.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 162915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).