(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane

C21H34O3 — CID 155727827

IUPAC(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
SMILESCC=COCC1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1
InChIInChI=1S/C21H34O3/c1-7-10-22-13-19(5)23-17-12-21-11-16(20(17,6)24-19)18(3,4)15(21)9-8-14(21)2/h7,10,14-17H,8-9,11-13H2,1-6H3/t14-,15+,16-,17+,19?,20-,21-/m1/s1
InChIKeyBAOUTSMLEVYJCO-UDTQYDSTSA-N
MW334.50 g/mol
LogP4.91
Rot. Bonds3

About (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane

(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane (PubChem CID 155727827) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane.

Molecular Properties

Compound Name(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
PubChem CID155727827
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
SMILESCC=COCC1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1
InChIInChI=1S/C21H34O3/c1-7-10-22-13-19(5)23-17-12-21-11-16(20(17,6)24-19)18(3,4)15(21)9-8-14(21)2/h7,10,14-17H,8-9,11-13H2,1-6H3/t14-,15+,16-,17+,19?,20-,21-/m1/s1
InChIKeyBAOUTSMLEVYJCO-UDTQYDSTSA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane with MolForge

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Related Compounds

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CID 155126102
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CID 88565069
(1R,3S,7S,8S,10S,13S)-5,5,7,9,9,13-hexamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 168844007
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7,9,9,13-tetramethyl-5-(2-methylprop-1-enyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
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2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The IUPAC name of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane (CID 155727827) is (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane.
What is the SMILES notation for (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The canonical SMILES for (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane is CC=COCC1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1.
What is the InChIKey of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The InChIKey is BAOUTSMLEVYJCO-UDTQYDSTSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-10-22-13-19(5)23-17-12-21-11-16(20(17,6)24-19)18(3,4)15(21)9-8-14(21)2/h7,10,14-17H,8-9,11-13H2,1-6H3/t14-,15+,16-,17+,19?,20-,21-/m1/s1.
What are the key properties of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane has a molecular weight of 334.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-(prop-1-enoxymethyl)-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane is sourced from PubChem (CID 155727827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).