(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C17H27BO2 — CID 145157440

IUPAC(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=C(/C=C\C)CCB1OC2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C17H27BO2/c1-6-7-12(2)8-9-18-19-15-11-13-10-14(16(13,3)4)17(15,5)20-18/h6-7,13-15H,2,8-11H2,1,3-5H3/b7-6-/t13?,14?,15?,17-/m0/s1
InChIKeyUAOJSRFWBGHUNN-ZOGRMYCSSA-N
MW274.21 g/mol
LogP4.24
Rot. Bonds4

About (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 145157440) has the molecular formula C17H27BO2 and a molecular weight of 274.21 g/mol. Its IUPAC name is (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID145157440
Molecular FormulaC17H27BO2
Molecular Weight274.21 g/mol
Exact Mass274.21
IUPAC Name(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=C(/C=C\C)CCB1OC2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C17H27BO2/c1-6-7-12(2)8-9-18-19-15-11-13-10-14(16(13,3)4)17(15,5)20-18/h6-7,13-15H,2,8-11H2,1,3-5H3/b7-6-/t13?,14?,15?,17-/m0/s1
InChIKeyUAOJSRFWBGHUNN-ZOGRMYCSSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 145157440) is (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=C(/C=C\C)CCB1OC2CC3CC(C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is UAOJSRFWBGHUNN-ZOGRMYCSSA-N. The full InChI is InChI=1S/C17H27BO2/c1-6-7-12(2)8-9-18-19-15-11-13-10-14(16(13,3)4)17(15,5)20-18/h6-7,13-15H,2,8-11H2,1,3-5H3/b7-6-/t13?,14?,15?,17-/m0/s1.
What are the key properties of (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 274.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 145157440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).