(E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal

C16H24O3 — CID 56963935

IUPAC(E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal
SMILESCC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(\C)C=O)[C@H]2C
InChIInChI=1S/C16H24O3/c1-10(9-17)8-11(2)15-13(4)14-7-6-12(3)16(5,18-14)19-15/h6,8-9,11,13-15H,7H2,1-5H3/b10-8+/t11-,13+,14-,15-,16-/m1/s1
InChIKeyITRZFSMZAQWBOR-QXPQHQRHSA-N
MW264.36 g/mol
LogP3.25
Rot. Bonds3

About (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal

(E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal (PubChem CID 56963935) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal.

Molecular Properties

Compound Name(E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal
PubChem CID56963935
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal
SMILESCC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(\C)C=O)[C@H]2C
InChIInChI=1S/C16H24O3/c1-10(9-17)8-11(2)15-13(4)14-7-6-12(3)16(5,18-14)19-15/h6,8-9,11,13-15H,7H2,1-5H3/b10-8+/t11-,13+,14-,15-,16-/m1/s1
InChIKeyITRZFSMZAQWBOR-QXPQHQRHSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal?
The IUPAC name of (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal (CID 56963935) is (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal.
What is the SMILES notation for (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal?
The canonical SMILES for (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal is CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(\C)C=O)[C@H]2C.
What is the InChIKey of (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal?
The InChIKey is ITRZFSMZAQWBOR-QXPQHQRHSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(9-17)8-11(2)15-13(4)14-7-6-12(3)16(5,18-14)19-15/h6,8-9,11,13-15H,7H2,1-5H3/b10-8+/t11-,13+,14-,15-,16-/m1/s1.
What are the key properties of (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal?
(E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal has a molecular weight of 264.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2-methyl-4-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]pent-2-enal is sourced from PubChem (CID 56963935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).